6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid

C46H64N5O14S3+ — CID 173479475

About 6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid

6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid (PubChem CID 173479475) has the molecular formula C46H64N5O14S3+ and a molecular weight of 1007.24 g/mol. Its IUPAC name is 6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid
• PubChem CID: 173479475
• Molecular Formula: C46H64N5O14S3+
• Molecular Weight: 1007.24 g/mol
• Exact Mass: 1006.36
• IUPAC Name: 6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid
• SMILES: CC1(C)C2=[N+](CCCCCC(=O)NCC(C(=O)NCCCCCC(=O)O)NC(=O)CCCCCC3(C)/C(=C\C=C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(SOOO)cc21
• InChI: InChI=1S/C46H63N5O14S3/c1-45(2)34-29-32(66-65-64-57)20-22-37(34)50-26-12-6-8-17-41(52)48-31-36(44(56)47-25-11-5-9-19-43(54)55)49-42(53)18-7-4-10-24-46(3)35-30-33(68(61,62)63)21-23-38(35)51(27-14-28-67(58,59)60)40(46)16-13-15-39(45)50/h13,15-16,20-23,29-30,36H,4-12,14,17-19,24-28,31H2,1-3H3,(H6-,47,48,49,52,53,54,55,56,57,58,59,60,61,62,63)/p+1
• InChIKey: JYYVYOASAMCPQR-UHFFFAOYSA-O
• XLogP: 6.12
• TPSA: 278.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1007.24
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid (CID 173479475) is 6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid is CC1(C)C2=[N+](CCCCCC(=O)NCC(C(=O)NCCCCCC(=O)O)NC(=O)CCCCCC3(C)/C(=C\C=C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc23)c2ccc(SOOO)cc21.

What is the InChIKey of 6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid?

The InChIKey is JYYVYOASAMCPQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H63N5O14S3/c1-45(2)34-29-32(66-65-64-57)20-22-37(34)50-26-12-6-8-17-41(52)48-31-36(44(56)47-25-11-5-9-19-43(54)55)49-42(53)18-7-4-10-24-46(3)35-30-33(68(61,62)63)21-23-38(35)51(27-14-28-67(58,59)60)40(46)16-13-15-39(45)50/h13,15-16,20-23,29-30,36H,4-12,14,17-19,24-28,31H2,1-3H3,(H6-,47,48,49,52,53,54,55,56,57,58,59,60,61,62,63)/p+1.

What are the key properties of 6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid?

6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid has a molecular weight of 1007.24 g/mol, XLogP of 6.12, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(4Z)-13,37,37-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-21-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 173479475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).