16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene

C35H38NO+ — CID 172545438

About 16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene

16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene (PubChem CID 172545438) has the molecular formula C35H38NO+ and a molecular weight of 488.70 g/mol. Its IUPAC name is 16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
• PubChem CID: 172545438
• Molecular Formula: C35H38NO+
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.29
• IUPAC Name: 16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
• SMILES: Cc1c2c(c(CCC(C)C)c3ccccc13)Oc1cc3c(CC(C)(C)C)cccc3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C35H38NO/c1-21(2)15-16-28-25-13-9-8-12-24(25)22(3)31-33-32-27(17-18-36(33)7)26-14-10-11-23(20-35(4,5)6)29(26)19-30(32)37-34(28)31/h8-14,17-19,21H,15-16,20H2,1-7H3/q+1
• InChIKey: LTPSXECVZLYGEF-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.70
LogP ≤ 5	9.23
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 16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?

The IUPAC name of 16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene (CID 172545438) is 16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene is Cc1c2c(c(CCC(C)C)c3ccccc13)Oc1cc3c(CC(C)(C)C)cccc3c3cc[n+](C)c-2c13.

What is the InChIKey of 16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?

The InChIKey is LTPSXECVZLYGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38NO/c1-21(2)15-16-28-25-13-9-8-12-24(25)22(3)31-33-32-27(17-18-36(33)7)26-14-10-11-23(20-35(4,5)6)29(26)19-30(32)37-34(28)31/h8-14,17-19,21H,15-16,20H2,1-7H3/q+1.

What are the key properties of 16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?

16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene has a molecular weight of 488.70 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2,2-dimethylpropyl)-3,24-dimethyl-10-(3-methylbutyl)-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 172545438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).