15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

C32H36NO+ — CID 164722626

IUPAC15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
SMILESCCC1(CC)CCC(c2cc3c4c([n+](C)ccc4c2)-c2c(c(C)c4ccccc4c2C)O3)CC1
InChIInChI=1S/C32H36NO/c1-6-32(7-2)15-12-22(13-16-32)24-18-23-14-17-33(5)30-28-20(3)25-10-8-9-11-26(25)21(4)31(28)34-27(19-24)29(23)30/h8-11,14,17-19,22H,6-7,12-13,15-16H2,1-5H3/q+1
InChIKeyOWRNFWMOQPJUOV-UHFFFAOYSA-N
MW450.65 g/mol
LogP8.67
Rot. Bonds3

About 15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene

15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (PubChem CID 164722626) has the molecular formula C32H36NO+ and a molecular weight of 450.65 g/mol. Its IUPAC name is 15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.

Molecular Properties

Compound Name15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
PubChem CID164722626
Molecular FormulaC32H36NO+
Molecular Weight450.65 g/mol
Exact Mass450.28
IUPAC Name15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
SMILESCCC1(CC)CCC(c2cc3c4c([n+](C)ccc4c2)-c2c(c(C)c4ccccc4c2C)O3)CC1
InChIInChI=1S/C32H36NO/c1-6-32(7-2)15-12-22(13-16-32)24-18-23-14-17-33(5)30-28-20(3)25-10-8-9-11-26(25)21(4)31(28)34-27(19-24)29(23)30/h8-11,14,17-19,22H,6-7,12-13,15-16H2,1-5H3/q+1
InChIKeyOWRNFWMOQPJUOV-UHFFFAOYSA-N
XLogP8.67
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene with MolForge

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Related Compounds

6-(4,4-diethylcyclohexyl)-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene
CID 164723527
14-(4,4-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722339
15-cyclopentyl-3,20-dimethyl-10-(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 164722888
15-cyclopentyl-3,7,10,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164723407
14-cyclohexyl-3,9,19-trimethyl-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722917
14-cyclohexyl-3,9,19-trimethyl-7,11-dioxa-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722734
14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
CID 164722322
6-cyclopentyl-11,14-dimethyl-3-oxa-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene
CID 164722444
phenyl-(3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaen-15-yl)methanone
CID 164722433
15-(cyclopentylmethyl)-3,10,14,20-tetramethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene
CID 164722128
18-(4,4-dimethylcyclohexyl)-3,24-dimethyl-10-propan-2-yl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168732629
6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene
CID 164723189

Frequently Asked Questions

What is the IUPAC name of 15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The IUPAC name of 15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene (CID 164722626) is 15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene.
What is the SMILES notation for 15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The canonical SMILES for 15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is CCC1(CC)CCC(c2cc3c4c([n+](C)ccc4c2)-c2c(c(C)c4ccccc4c2C)O3)CC1.
What is the InChIKey of 15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
The InChIKey is OWRNFWMOQPJUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36NO/c1-6-32(7-2)15-12-22(13-16-32)24-18-23-14-17-33(5)30-28-20(3)25-10-8-9-11-26(25)21(4)31(28)34-27(19-24)29(23)30/h8-11,14,17-19,22H,6-7,12-13,15-16H2,1-5H3/q+1.
What are the key properties of 15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene?
15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene has a molecular weight of 450.65 g/mol, XLogP of 8.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4,4-diethylcyclohexyl)-3,10,20-trimethyl-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13(21),14,16,18-decaene is sourced from PubChem (CID 164722626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).