4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid

C60H65N8O8+ — CID 159893579

About 4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid

4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid (PubChem CID 159893579) has the molecular formula C60H65N8O8+ and a molecular weight of 1026.23 g/mol. Its IUPAC name is 4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
• PubChem CID: 159893579
• Molecular Formula: C60H65N8O8+
• Molecular Weight: 1026.23 g/mol
• Exact Mass: 1025.49
• IUPAC Name: 4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
• SMILES: [N-]=[N+]=Nc1cccc(CN(CCNC(=O)c2ccc(C(=O)O)c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCCC3)CCC[N+]=6CCCC5)c2)C(=O)c2ccc(CC(=O)CCCCCCC(=O)NO)cc2)c1
• InChI: InChI=1S/C60H64N8O8/c61-65-63-44-15-9-12-39(32-44)37-68(59(72)40-22-20-38(21-23-40)33-45(69)16-3-1-2-4-19-52(70)64-75)31-26-62-58(71)43-24-25-46(60(73)74)49(36-43)53-50-34-41-13-5-7-27-66-29-10-17-47(54(41)66)56(50)76-57-48-18-11-30-67-28-8-6-14-42(55(48)67)35-51(53)57/h9,12,15,20-25,32,34-36H,1-8,10-11,13-14,16-19,26-31,33,37H2,(H3-,62,64,70,71,73,74,75)/p+1
• InChIKey: NVBHYWDOMZLCNM-UHFFFAOYSA-O
• XLogP: 8.57
• TPSA: 217.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.23
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?

The IUPAC name of 4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid (CID 159893579) is 4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid.

What is the SMILES notation for 4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?

The canonical SMILES for 4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid is [N-]=[N+]=Nc1cccc(CN(CCNC(=O)c2ccc(C(=O)O)c(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCCC3)CCC[N+]=6CCCC5)c2)C(=O)c2ccc(CC(=O)CCCCCCC(=O)NO)cc2)c1.

What is the InChIKey of 4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?

The InChIKey is NVBHYWDOMZLCNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H64N8O8/c61-65-63-44-15-9-12-39(32-44)37-68(59(72)40-22-20-38(21-23-40)33-45(69)16-3-1-2-4-19-52(70)64-75)31-26-62-58(71)43-24-25-46(60(73)74)49(36-43)53-50-34-41-13-5-7-27-66-29-10-17-47(54(41)66)56(50)76-57-48-18-11-30-67-28-8-6-14-42(55(48)67)35-51(53)57/h9,12,15,20-25,32,34-36H,1-8,10-11,13-14,16-19,26-31,33,37H2,(H3-,62,64,70,71,73,74,75)/p+1.

What are the key properties of 4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid?

4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid has a molecular weight of 1026.23 g/mol, XLogP of 8.57, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-azidophenyl)methyl-[4-[9-(hydroxyamino)-2,9-dioxononyl]benzoyl]amino]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid is sourced from PubChem (CID 159893579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).