9-(2-aminoethyl)-19,25,31,36-tetra-tert-butyl-40,41-dihydroxy-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16(21),17,19,23(41),24,26,29,31,34(40),35,37-dodecaene-5,13-dione

• ChemBase ID: 157232
• Molecular Formular: C54H74N4O6
• Molecular Mass: 875.18856
• Monoisotopic Mass: 874.56083611
• SMILES: CC(C)(C)c1cc2c(c(c1)Cc1cc(cc3c1OCC(=O)NCCN(CCNC(=O)COc1c(cc(cc1Cc1cc(cc(c1O)C3)C(C)(C)C)C(C)(C)C)C2)CCN)C(C)(C)C)O
• Canonical SMILES: NCCN1CCNC(=O)COc2c3cc(cc2Cc2cc(cc(Cc4c(OCC(=O)NCC1)c(cc(c4)C(C)(C)C)Cc1c(c(C3)cc(c1)C(C)(C)C)O)c2O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C54H74N4O6/c1-51(2,3)41-23-33-19-37-27-43(53(7,8)9)29-39-21-35-25-42(52(4,5)6)26-36(48(35)62)22-40-30-44(54(10,11)12)28-38(20-34(24-41)47(33)61)50(40)64-32-46(60)57-15-18-58(16-13-55)17-14-56-45(59)31-63-49(37)39/h23-30,61-62H,13-22,31-32,55H2,1-12H3,(H,56,59)(H,57,60)
• InChIKey: DPCWLCIELLZKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-aminoethyl)-19,25,31,36-tetra-tert-butyl-40,41-dihydroxy-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.1^2^3,^2^7.1^3^4,^3^8.0^2,^2^9.0^1^6,^2^1]hentetraconta-1,16(21),17,19,23(41),24,26,29,31,34(40),35,37-dodecaene-5,13-dione
• IUPAC Traditional name: 9-(2-aminoethyl)-19,25,31,36-tetra-tert-butyl-40,41-dihydroxy-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.1^2^3,^2^7.1^3^4,^3^8.0^2,^2^9.0^1^6,^2^1]hentetraconta-1,16(21),17,19,23(41),24,26,29,31,34(40),35,37-dodecaene-5,13-dione
• Synonyms: Calix[4]-aza-crown; Hydrogen ionophore V; 杯[4]-氮杂-冠; 氢离子载体 V

Database IDs

• CAS Number: 1000849-91-1
• PubChem SID: 162251369
• PubChem CID: 71312432

CALCULATED PROPERTIES

• Acid pKa: 10.091634
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 7.177012
• LogD (pH = 7.4): 8.520602
• Log P: 10.049219
• Molar Refractivity: 260.1075 cm^3
• Polarizability: 100.31355 Å^3
• Polar Surface Area: 146.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C54H74N4O6

DETAILS

Sigma Aldrich - 16979

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH