16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene

C27H27N2O+ — CID 164723218

About 16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene

16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene (PubChem CID 164723218) has the molecular formula C27H27N2O+ and a molecular weight of 395.53 g/mol. Its IUPAC name is 16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene.

Molecular Properties

• Compound Name: 16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene
• PubChem CID: 164723218
• Molecular Formula: C27H27N2O+
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.21
• IUPAC Name: 16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene
• SMILES: Cc1c2c(c3c4c(cccc14)CC3)Oc1cc(CC(C)(C)C)cc3nc[n+](C)c-2c13
• InChI: InChI=1S/C27H27N2O/c1-15-18-8-6-7-17-9-10-19(23(17)18)26-22(15)25-24-20(28-14-29(25)5)11-16(12-21(24)30-26)13-27(2,3)4/h6-8,11-12,14H,9-10,13H2,1-5H3/q+1
• InChIKey: DVKMNFDCSPNXCU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 26.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene?

The IUPAC name of 16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene (CID 164723218) is 16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene.

What is the SMILES notation for 16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene?

The canonical SMILES for 16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene is Cc1c2c(c3c4c(cccc14)CC3)Oc1cc(CC(C)(C)C)cc3nc[n+](C)c-2c13.

What is the InChIKey of 16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene?

The InChIKey is DVKMNFDCSPNXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2O/c1-15-18-8-6-7-17-9-10-19(23(17)18)26-22(15)25-24-20(28-14-29(25)5)11-16(12-21(24)30-26)13-27(2,3)4/h6-8,11-12,14H,9-10,13H2,1-5H3/q+1.

What are the key properties of 16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene?

16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene has a molecular weight of 395.53 g/mol, XLogP of 5.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2,2-dimethylpropyl)-3,21-dimethyl-13-oxa-19-aza-21-azoniahexacyclo[12.7.1.14,8.02,12.018,22.011,23]tricosa-1(21),2,4,6,8(23),11,14,16,18(22),19-decaene is sourced from PubChem (CID 164723218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).