carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

C54H42Cl2N3O9+ — CID 160819576

About carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (PubChem CID 160819576) has the molecular formula C54H42Cl2N3O9+ and a molecular weight of 947.85 g/mol. Its IUPAC name is carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.

Molecular Properties

• Compound Name: carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
• PubChem CID: 160819576
• Molecular Formula: C54H42Cl2N3O9+
• Molecular Weight: 947.85 g/mol
• Exact Mass: 946.23
• IUPAC Name: carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
• SMILES: O=C(NCc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1)c1cc(Cl)c(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c1Cl.O=C=O
• InChI: InChI=1S/C53H41Cl2N3O7.CO2/c54-40-25-39(52(61)56-26-27-9-11-28(12-10-27)43-33-15-13-31(59)23-41(33)64-42-24-32(60)14-16-34(42)43)47(55)46(45(40)53(62)63)44-37-21-29-5-1-17-57-19-3-7-35(48(29)57)50(37)65-51-36-8-4-20-58-18-2-6-30(49(36)58)22-38(44)51;2-1-3/h9-16,21-25H,1-8,17-20,26H2,(H2-,56,59,60,61,62,63);/p+1
• InChIKey: SFIXBLTVGAXUJE-UHFFFAOYSA-O
• XLogP: 8.06
• TPSA: 166.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.85
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

The IUPAC name of carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (CID 160819576) is carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.

What is the SMILES notation for carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

The canonical SMILES for carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is O=C(NCc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1)c1cc(Cl)c(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c1Cl.O=C=O.

What is the InChIKey of carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

The InChIKey is SFIXBLTVGAXUJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H41Cl2N3O7.CO2/c54-40-25-39(52(61)56-26-27-9-11-28(12-10-27)43-33-15-13-31(59)23-41(33)64-42-24-32(60)14-16-34(42)43)47(55)46(45(40)53(62)63)44-37-21-29-5-1-17-57-19-3-7-35(48(29)57)50(37)65-51-36-8-4-20-58-18-2-6-30(49(36)58)22-38(44)51;2-1-3/h9-16,21-25H,1-8,17-20,26H2,(H2-,56,59,60,61,62,63);/p+1.

What are the key properties of carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid has a molecular weight of 947.85 g/mol, XLogP of 8.06, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is sourced from PubChem (CID 160819576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).