10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C32H36N3+ — CID 123181741

IUPAC10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESCc1ccnc2c3cc(C4CCCCC4)c(C4CCCCC4)cc3n3c4ccccc4[n+](C)c3c12
InChIInChI=1S/C32H36N3/c1-21-17-18-33-31-26-19-24(22-11-5-3-6-12-22)25(23-13-7-4-8-14-23)20-29(26)35-28-16-10-9-15-27(28)34(2)32(35)30(21)31/h9-10,15-20,22-23H,3-8,11-14H2,1-2H3/q+1
InChIKeyKDELDQVZTQUDQV-UHFFFAOYSA-N
MW462.66 g/mol
LogP8.02
Rot. Bonds2

About 10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 123181741) has the molecular formula C32H36N3+ and a molecular weight of 462.66 g/mol. Its IUPAC name is 10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
PubChem CID123181741
Molecular FormulaC32H36N3+
Molecular Weight462.66 g/mol
Exact Mass462.29
IUPAC Name10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESCc1ccnc2c3cc(C4CCCCC4)c(C4CCCCC4)cc3n3c4ccccc4[n+](C)c3c12
InChIInChI=1S/C32H36N3/c1-21-17-18-33-31-26-19-24(22-11-5-3-6-12-22)25(23-13-7-4-8-14-23)20-29(26)35-28-16-10-9-15-27(28)34(2)32(35)30(21)31/h9-10,15-20,22-23H,3-8,11-14H2,1-2H3/q+1
InChIKeyKDELDQVZTQUDQV-UHFFFAOYSA-N
XLogP8.02
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 123181741) is 10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is Cc1ccnc2c3cc(C4CCCCC4)c(C4CCCCC4)cc3n3c4ccccc4[n+](C)c3c12.
What is the InChIKey of 10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is KDELDQVZTQUDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N3/c1-21-17-18-33-31-26-19-24(22-11-5-3-6-12-22)25(23-13-7-4-8-14-23)20-29(26)35-28-16-10-9-15-27(28)34(2)32(35)30(21)31/h9-10,15-20,22-23H,3-8,11-14H2,1-2H3/q+1.
What are the key properties of 10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 462.66 g/mol, XLogP of 8.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dicyclohexyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 123181741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).