4-[2-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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

C54H62N5O9S+ — CID 118144607

About 4-[2-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 118144607) has the molecular formula C54H62N5O9S+ and a molecular weight of 957.18 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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: 118144607
• Molecular Formula: C54H62N5O9S+
• Molecular Weight: 957.18 g/mol
• Exact Mass: 956.43
• IUPAC Name: 4-[2-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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: Cc1nc2ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)c3ccc(C(=O)O)c(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCCC4)CCC[N+]=7CCCC6)c3)cc2s1
• InChI: InChI=1S/C54H61N5O9S/c1-34-56-45-15-13-38(33-46(45)69-34)57-47(60)16-22-64-24-26-66-28-29-67-27-25-65-23-17-55-53(61)37-12-14-39(54(62)63)42(32-37)48-43-30-35-8-2-4-18-58-20-6-10-40(49(35)58)51(43)68-52-41-11-7-21-59-19-5-3-9-36(50(41)59)31-44(48)52/h12-15,30-33H,2-11,16-29H2,1H3,(H2-,55,57,60,61,62,63)/p+1
• InChIKey: ZANHFZNWAVMJLW-UHFFFAOYSA-O
• XLogP: 6.34
• TPSA: 160.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.18
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 118144607) is 4-[2-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 Cc1nc2ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)c3ccc(C(=O)O)c(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCCC4)CCC[N+]=7CCCC6)c3)cc2s1.

What is the InChIKey of 4-[2-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 ZANHFZNWAVMJLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H61N5O9S/c1-34-56-45-15-13-38(33-46(45)69-34)57-47(60)16-22-64-24-26-66-28-29-67-27-25-65-23-17-55-53(61)37-12-14-39(54(62)63)42(32-37)48-43-30-35-8-2-4-18-58-20-6-10-40(49(35)58)51(43)68-52-41-11-7-21-59-19-5-3-9-36(50(41)59)31-44(48)52/h12-15,30-33H,2-11,16-29H2,1H3,(H2-,55,57,60,61,62,63)/p+1.

What are the key properties of 4-[2-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 957.18 g/mol, XLogP of 6.34, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]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 118144607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).