10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

C39H46NO+ — CID 168733034

About 10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (PubChem CID 168733034) has the molecular formula C39H46NO+ and a molecular weight of 544.80 g/mol. Its IUPAC name is 10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
• PubChem CID: 168733034
• Molecular Formula: C39H46NO+
• Molecular Weight: 544.80 g/mol
• Exact Mass: 544.36
• IUPAC Name: 10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
• SMILES: Cc1c2c(c(CC(C)(C)C)c3ccc(CC(C)C)cc13)Oc1cc3ccc(CC(C)(C)C)cc3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C39H46NO/c1-23(2)17-25-12-14-28-30(18-25)24(3)34-36-35-29(15-16-40(36)10)31-19-26(21-38(4,5)6)11-13-27(31)20-33(35)41-37(34)32(28)22-39(7,8)9/h11-16,18-20,23H,17,21-22H2,1-10H3/q+1
• InChIKey: DNIKQYAMCFTKLU-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.80
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The IUPAC name of 10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (CID 168733034) is 10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

What is the SMILES notation for 10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The canonical SMILES for 10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is Cc1c2c(c(CC(C)(C)C)c3ccc(CC(C)C)cc13)Oc1cc3ccc(CC(C)(C)C)cc3c3cc[n+](C)c-2c13.

What is the InChIKey of 10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

The InChIKey is DNIKQYAMCFTKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46NO/c1-23(2)17-25-12-14-28-30(18-25)24(3)34-36-35-29(15-16-40(36)10)31-19-26(21-38(4,5)6)11-13-27(31)20-33(35)41-37(34)32(28)22-39(7,8)9/h11-16,18-20,23H,17,21-22H2,1-10H3/q+1.

What are the key properties of 10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?

10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene has a molecular weight of 544.80 g/mol, XLogP of 10.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,18-bis(2,2-dimethylpropyl)-3,24-dimethyl-6-(2-methylpropyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168733034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).