10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

C36H38NO+ — CID 168732537

About 10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (PubChem CID 168732537) has the molecular formula C36H38NO+ and a molecular weight of 500.71 g/mol. Its IUPAC name is 10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
• PubChem CID: 168732537
• Molecular Formula: C36H38NO+
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.29
• IUPAC Name: 10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
• SMILES: Cc1ccc2c(C(C)(C)C)c3c(c(C)c2c1)-c1c2c(cc4c(CC5CCCC5)cccc4c2cc[n+]1C)O3
• InChI: InChI=1S/C36H38NO/c1-21-14-15-27-28(18-21)22(2)31-34-32-26(16-17-37(34)6)25-13-9-12-24(19-23-10-7-8-11-23)29(25)20-30(32)38-35(31)33(27)36(3,4)5/h9,12-18,20,23H,7-8,10-11,19H2,1-6H3/q+1
• InChIKey: QRPVJUXVOHGBMF-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	9.39
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-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

The IUPAC name of 10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (CID 168732537) is 10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is Cc1ccc2c(C(C)(C)C)c3c(c(C)c2c1)-c1c2c(cc4c(CC5CCCC5)cccc4c2cc[n+]1C)O3.

What is the InChIKey of 10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

The InChIKey is QRPVJUXVOHGBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38NO/c1-21-14-15-27-28(18-21)22(2)31-34-32-26(16-17-37(34)6)25-13-9-12-24(19-23-10-7-8-11-23)29(25)20-30(32)38-35(31)33(27)36(3,4)5/h9,12-18,20,23H,7-8,10-11,19H2,1-6H3/q+1.

What are the key properties of 10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene has a molecular weight of 500.71 g/mol, XLogP of 9.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-tert-butyl-16-(cyclopentylmethyl)-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 168732537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).