6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid

C38H47N2O3+ — CID 173205849

About 6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid

6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid (PubChem CID 173205849) has the molecular formula C38H47N2O3+ and a molecular weight of 579.81 g/mol. Its IUPAC name is 6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid
• PubChem CID: 173205849
• Molecular Formula: C38H47N2O3+
• Molecular Weight: 579.81 g/mol
• Exact Mass: 579.36
• IUPAC Name: 6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid
• SMILES: CC(C)CC1=CC(=CC=CC2=[N+](CCCCCC(=O)O)c3ccccc3C2(C)C)c2cc3c4c(c2O1)CCCN4CCC3
• InChI: InChI=1S/C38H46N2O3/c1-26(2)23-29-24-27(31-25-28-14-11-20-39-21-12-15-30(36(28)39)37(31)43-29)13-10-18-34-38(3,4)32-16-7-8-17-33(32)40(34)22-9-5-6-19-35(41)42/h7-8,10,13,16-18,24-26H,5-6,9,11-12,14-15,19-23H2,1-4H3/p+1
• InChIKey: VZCBFRKSEIUGPE-UHFFFAOYSA-O
• XLogP: 8.37
• TPSA: 52.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.81
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid (CID 173205849) is 6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid is CC(C)CC1=CC(=CC=CC2=[N+](CCCCCC(=O)O)c3ccccc3C2(C)C)c2cc3c4c(c2O1)CCCN4CCC3.

What is the InChIKey of 6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid?

The InChIKey is VZCBFRKSEIUGPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H46N2O3/c1-26(2)23-29-24-27(31-25-28-14-11-20-39-21-12-15-30(36(28)39)37(31)43-29)13-10-18-34-38(3,4)32-16-7-8-17-33(32)40(34)22-9-5-6-19-35(41)42/h7-8,10,13,16-18,24-26H,5-6,9,11-12,14-15,19-23H2,1-4H3/p+1.

What are the key properties of 6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid?

6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid has a molecular weight of 579.81 g/mol, XLogP of 8.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 173205849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).