4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one

C30H24NO+ — CID 161097309

IUPAC4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one
SMILESCc1ccc(Cc2ccc3c4c2C(=O)c2ccccc2-c4c2cc(C)ccc2[n+]3C)cc1
InChIInChI=1S/C30H24NO/c1-18-8-11-20(12-9-18)17-21-13-15-26-29-27(21)30(32)23-7-5-4-6-22(23)28(29)24-16-19(2)10-14-25(24)31(26)3/h4-16H,17H2,1-3H3/q+1
InChIKeyGAXKYWRONZZXMQ-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.24
Rot. Bonds2

About 4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one

4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one (PubChem CID 161097309) has the molecular formula C30H24NO+ and a molecular weight of 414.53 g/mol. Its IUPAC name is 4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one.

Molecular Properties

Compound Name4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one
PubChem CID161097309
Molecular FormulaC30H24NO+
Molecular Weight414.53 g/mol
Exact Mass414.19
IUPAC Name4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one
SMILESCc1ccc(Cc2ccc3c4c2C(=O)c2ccccc2-c4c2cc(C)ccc2[n+]3C)cc1
InChIInChI=1S/C30H24NO/c1-18-8-11-20(12-9-18)17-21-13-15-26-29-27(21)30(32)23-7-5-4-6-22(23)28(29)24-16-19(2)10-14-25(24)31(26)3/h4-16H,17H2,1-3H3/q+1
InChIKeyGAXKYWRONZZXMQ-UHFFFAOYSA-N
XLogP6.24
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one?
The IUPAC name of 4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one (CID 161097309) is 4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one.
What is the SMILES notation for 4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one?
The canonical SMILES for 4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one is Cc1ccc(Cc2ccc3c4c2C(=O)c2ccccc2-c4c2cc(C)ccc2[n+]3C)cc1.
What is the InChIKey of 4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one?
The InChIKey is GAXKYWRONZZXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24NO/c1-18-8-11-20(12-9-18)17-21-13-15-26-29-27(21)30(32)23-7-5-4-6-22(23)28(29)24-16-19(2)10-14-25(24)31(26)3/h4-16H,17H2,1-3H3/q+1.
What are the key properties of 4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one?
4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one has a molecular weight of 414.53 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-12-[(4-methylphenyl)methyl]-8-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-14-one is sourced from PubChem (CID 161097309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).