1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride

C17H13ClN2O — CID 46228995

IUPAC1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride
SMILESO=c1cc2c3c4c(cc[n+]3CCC2)c2ccccc2n14.[Cl-]
InChIInChI=1S/C17H13N2O.ClH/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18;/h1-2,5-7,9-10H,3-4,8H2;1H/q+1;/p-1
InChIKeyANXYOVQDHIBQTM-UHFFFAOYSA-M
MW296.76 g/mol
LogP-0.72
Rot. Bonds

About 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride

1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride (PubChem CID 46228995) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride.

Molecular Properties

Compound Name1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride
PubChem CID46228995
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride
SMILESO=c1cc2c3c4c(cc[n+]3CCC2)c2ccccc2n14.[Cl-]
InChIInChI=1S/C17H13N2O.ClH/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18;/h1-2,5-7,9-10H,3-4,8H2;1H/q+1;/p-1
InChIKeyANXYOVQDHIBQTM-UHFFFAOYSA-M
XLogP-0.72
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride?
The IUPAC name of 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride (CID 46228995) is 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride.
What is the SMILES notation for 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride?
The canonical SMILES for 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride is O=c1cc2c3c4c(cc[n+]3CCC2)c2ccccc2n14.[Cl-].
What is the InChIKey of 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride?
The InChIKey is ANXYOVQDHIBQTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13N2O.ClH/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18;/h1-2,5-7,9-10H,3-4,8H2;1H/q+1;/p-1.
What are the key properties of 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride?
1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride has a molecular weight of 296.76 g/mol, XLogP of -0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one chloride is sourced from PubChem (CID 46228995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).