9,16-dicyclopentyl-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

C30H32N3+ — CID 123325715

IUPAC9,16-dicyclopentyl-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
SMILESCc1ccnc2c3c(C4CCCC4)cccc3n3c4c(C5CCCC5)cccc4[n+](C)c3c12
InChIInChI=1S/C30H32N3/c1-19-17-18-31-28-26(19)30-32(2)25-16-8-14-23(21-11-5-6-12-21)29(25)33(30)24-15-7-13-22(27(24)28)20-9-3-4-10-20/h7-8,13-18,20-21H,3-6,9-12H2,1-2H3/q+1
InChIKeyYJEIYMARFWDIFM-UHFFFAOYSA-N
MW434.61 g/mol
LogP7.24
Rot. Bonds2

About 9,16-dicyclopentyl-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

9,16-dicyclopentyl-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 123325715) has the molecular formula C30H32N3+ and a molecular weight of 434.61 g/mol. Its IUPAC name is 9,16-dicyclopentyl-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 Name9,16-dicyclopentyl-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 CID123325715
Molecular FormulaC30H32N3+
Molecular Weight434.61 g/mol
Exact Mass434.26
IUPAC Name9,16-dicyclopentyl-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
SMILESCc1ccnc2c3c(C4CCCC4)cccc3n3c4c(C5CCCC5)cccc4[n+](C)c3c12
InChIInChI=1S/C30H32N3/c1-19-17-18-31-28-26(19)30-32(2)25-16-8-14-23(21-11-5-6-12-21)29(25)33(30)24-15-7-13-22(27(24)28)20-9-3-4-10-20/h7-8,13-18,20-21H,3-6,9-12H2,1-2H3/q+1
InChIKeyYJEIYMARFWDIFM-UHFFFAOYSA-N
XLogP7.24
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 57.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 9,16-dicyclopentyl-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 9,16-dicyclopentyl-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 123325715) is 9,16-dicyclopentyl-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 9,16-dicyclopentyl-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 9,16-dicyclopentyl-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 Cc1ccnc2c3c(C4CCCC4)cccc3n3c4c(C5CCCC5)cccc4[n+](C)c3c12.
What is the InChIKey of 9,16-dicyclopentyl-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 YJEIYMARFWDIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N3/c1-19-17-18-31-28-26(19)30-32(2)25-16-8-14-23(21-11-5-6-12-21)29(25)33(30)24-15-7-13-22(27(24)28)20-9-3-4-10-20/h7-8,13-18,20-21H,3-6,9-12H2,1-2H3/q+1.
What are the key properties of 9,16-dicyclopentyl-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?
9,16-dicyclopentyl-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 434.61 g/mol, XLogP of 7.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16-dicyclopentyl-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 123325715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).