N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine

C26H27N2O+ — CID 164723072

About N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine

N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine (PubChem CID 164723072) has the molecular formula C26H27N2O+ and a molecular weight of 383.52 g/mol. Its IUPAC name is N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine.

Molecular Properties

• Compound Name: N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine
• PubChem CID: 164723072
• Molecular Formula: C26H27N2O+
• Molecular Weight: 383.52 g/mol
• Exact Mass: 383.21
• IUPAC Name: N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine
• SMILES: Cc1c2c(c(N(C)C)c3ccccc13)Oc1cc(C(C)C)cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C26H27N2O/c1-15(2)18-13-17-11-12-28(6)25-22-16(3)19-9-7-8-10-20(19)24(27(4)5)26(22)29-21(14-18)23(17)25/h7-15H,1-6H3/q+1
• InChIKey: WKBCXNWISVOSHU-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 16.35 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.52
LogP ≤ 5	6.09
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 N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine?

The IUPAC name of N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine (CID 164723072) is N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine.

What is the SMILES notation for N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine?

The canonical SMILES for N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine is Cc1c2c(c(N(C)C)c3ccccc13)Oc1cc(C(C)C)cc3cc[n+](C)c-2c13.

What is the InChIKey of N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine?

The InChIKey is WKBCXNWISVOSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2O/c1-15(2)18-13-17-11-12-28(6)25-22-16(3)19-9-7-8-10-20(19)24(27(4)5)26(22)29-21(14-18)23(17)25/h7-15H,1-6H3/q+1.

What are the key properties of N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine?

N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine has a molecular weight of 383.52 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,3,20-tetramethyl-15-propan-2-yl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-10-amine is sourced from PubChem (CID 164723072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).