12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C25H24N3+ — CID 123719892

IUPAC12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
SMILESCc1ccnc2c3cccc(C4CCCC4)c3n3c4ccccc4[n+](C)c3c12
InChIInChI=1S/C25H24N3/c1-16-14-15-26-23-19-11-7-10-18(17-8-3-4-9-17)24(19)28-21-13-6-5-12-20(21)27(2)25(28)22(16)23/h5-7,10-15,17H,3-4,8-9H2,1-2H3/q+1
InChIKeyPKUAOQCNKYJCNX-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.58
Rot. Bonds1

About 12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 123719892) has the molecular formula C25H24N3+ and a molecular weight of 366.49 g/mol. Its IUPAC name is 12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
PubChem CID123719892
Molecular FormulaC25H24N3+
Molecular Weight366.49 g/mol
Exact Mass366.20
IUPAC Name12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
SMILESCc1ccnc2c3cccc(C4CCCC4)c3n3c4ccccc4[n+](C)c3c12
InChIInChI=1S/C25H24N3/c1-16-14-15-26-23-19-11-7-10-18(17-8-3-4-9-17)24(19)28-21-13-6-5-12-20(21)27(2)25(28)22(16)23/h5-7,10-15,17H,3-4,8-9H2,1-2H3/q+1
InChIKeyPKUAOQCNKYJCNX-UHFFFAOYSA-N
XLogP5.58
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.58
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 12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The IUPAC name of 12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 123719892) is 12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is Cc1ccnc2c3cccc(C4CCCC4)c3n3c4ccccc4[n+](C)c3c12.
What is the InChIKey of 12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The InChIKey is PKUAOQCNKYJCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N3/c1-16-14-15-26-23-19-11-7-10-18(17-8-3-4-9-17)24(19)28-21-13-6-5-12-20(21)27(2)25(28)22(16)23/h5-7,10-15,17H,3-4,8-9H2,1-2H3/q+1.
What are the key properties of 12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 366.49 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclopentyl-3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 123719892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).