17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene

C31H30NO+ — CID 168732969

About 17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene

17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene (PubChem CID 168732969) has the molecular formula C31H30NO+ and a molecular weight of 432.59 g/mol. Its IUPAC name is 17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene.

Molecular Properties

• Compound Name: 17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
• PubChem CID: 168732969
• Molecular Formula: C31H30NO+
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.23
• IUPAC Name: 17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene
• SMILES: Cc1ccc2c(C)c3c(cc2c1)Oc1c2ccc(CC(C)(C)C)cc2cc2cc[n+](C)c-3c12
• InChI: InChI=1S/C31H30NO/c1-18-7-9-24-19(2)27-26(16-22(24)13-18)33-30-25-10-8-20(17-31(3,4)5)14-23(25)15-21-11-12-32(6)29(27)28(21)30/h7-16H,17H2,1-6H3/q+1
• InChIKey: ZRJXPQFILKGZAE-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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 17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?

The IUPAC name of 17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene (CID 168732969) is 17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene.

What is the SMILES notation for 17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?

The canonical SMILES for 17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene is Cc1ccc2c(C)c3c(cc2c1)Oc1c2ccc(CC(C)(C)C)cc2cc2cc[n+](C)c-3c12.

What is the InChIKey of 17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?

The InChIKey is ZRJXPQFILKGZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NO/c1-18-7-9-24-19(2)27-26(16-22(24)13-18)33-30-25-10-8-20(17-31(3,4)5)14-23(25)15-21-11-12-32(6)29(27)28(21)30/h7-16H,17H2,1-6H3/q+1.

What are the key properties of 17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene?

17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene has a molecular weight of 432.59 g/mol, XLogP of 7.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(2,2-dimethylpropyl)-3,7,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14(19),15,17,20,22-dodecaene is sourced from PubChem (CID 168732969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).