14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

C22H24NO+ — CID 22968677

IUPAC14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESCc1ccc2ccc3ccc(C4(C)CCCCC4)c4c3c2[n+]1CO4
InChIInChI=1S/C22H24NO/c1-15-6-7-17-9-8-16-10-11-18(22(2)12-4-3-5-13-22)21-19(16)20(17)23(15)14-24-21/h6-11H,3-5,12-14H2,1-2H3/q+1
InChIKeyQVIXSNQZUVDHPQ-UHFFFAOYSA-N
MW318.44 g/mol
LogP5.16
Rot. Bonds1

About 14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene

14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (PubChem CID 22968677) has the molecular formula C22H24NO+ and a molecular weight of 318.44 g/mol. Its IUPAC name is 14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.

Molecular Properties

Compound Name14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
PubChem CID22968677
Molecular FormulaC22H24NO+
Molecular Weight318.44 g/mol
Exact Mass318.19
IUPAC Name14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
SMILESCc1ccc2ccc3ccc(C4(C)CCCCC4)c4c3c2[n+]1CO4
InChIInChI=1S/C22H24NO/c1-15-6-7-17-9-8-16-10-11-18(22(2)12-4-3-5-13-22)21-19(16)20(17)23(15)14-24-21/h6-11H,3-5,12-14H2,1-2H3/q+1
InChIKeyQVIXSNQZUVDHPQ-UHFFFAOYSA-N
XLogP5.16
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.44
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The IUPAC name of 14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene (CID 22968677) is 14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene.
What is the SMILES notation for 14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The canonical SMILES for 14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is Cc1ccc2ccc3ccc(C4(C)CCCCC4)c4c3c2[n+]1CO4.
What is the InChIKey of 14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
The InChIKey is QVIXSNQZUVDHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NO/c1-15-6-7-17-9-8-16-10-11-18(22(2)12-4-3-5-13-22)21-19(16)20(17)23(15)14-24-21/h6-11H,3-5,12-14H2,1-2H3/q+1.
What are the key properties of 14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene?
14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene has a molecular weight of 318.44 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene is sourced from PubChem (CID 22968677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).