16-(2-bicyclo[2.2.1]heptanyl)-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

C29H27N2O+ — CID 164723376

About 16-(2-bicyclo[2.2.1]heptanyl)-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-bicyclo[2.2.1]heptanyl)-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 164723376) has the molecular formula C29H27N2O+ and a molecular weight of 419.55 g/mol. Its IUPAC name is 16-(2-bicyclo[2.2.1]heptanyl)-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-bicyclo[2.2.1]heptanyl)-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: 164723376
• Molecular Formula: C29H27N2O+
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.21
• IUPAC Name: 16-(2-bicyclo[2.2.1]heptanyl)-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(C3CC4CCC3C4)cc3nc[n+](C)c-2c13
• InChI: InChI=1S/C29H27N2O/c1-15-20-5-3-4-17-8-9-21(26(17)20)29-25(15)28-27-23(30-14-31(28)2)12-19(13-24(27)32-29)22-11-16-6-7-18(22)10-16/h3-5,12-14,16,18,22H,6-11H2,1-2H3/q+1
• InChIKey: LREOMERDVZKUQE-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 26.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	6.30
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-bicyclo[2.2.1]heptanyl)-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-bicyclo[2.2.1]heptanyl)-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 164723376) is 16-(2-bicyclo[2.2.1]heptanyl)-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-bicyclo[2.2.1]heptanyl)-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-bicyclo[2.2.1]heptanyl)-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(C3CC4CCC3C4)cc3nc[n+](C)c-2c13.

What is the InChIKey of 16-(2-bicyclo[2.2.1]heptanyl)-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 LREOMERDVZKUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2O/c1-15-20-5-3-4-17-8-9-21(26(17)20)29-25(15)28-27-23(30-14-31(28)2)12-19(13-24(27)32-29)22-11-16-6-7-18(22)10-16/h3-5,12-14,16,18,22H,6-11H2,1-2H3/q+1.

What are the key properties of 16-(2-bicyclo[2.2.1]heptanyl)-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-bicyclo[2.2.1]heptanyl)-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 419.55 g/mol, XLogP of 6.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2-bicyclo[2.2.1]heptanyl)-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 164723376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).