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

C36H38NO+ — CID 168732629

IUPAC18-(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
SMILESCc1c2c(c(C(C)C)c3ccccc13)Oc1cc3ccc(C4CCC(C)(C)CC4)cc3c3cc[n+](C)c-2c13
InChIInChI=1S/C36H38NO/c1-21(2)31-27-10-8-7-9-26(27)22(3)32-34-33-28(15-18-37(34)6)29-19-24(23-13-16-36(4,5)17-14-23)11-12-25(29)20-30(33)38-35(31)32/h7-12,15,18-21,23H,13-14,16-17H2,1-6H3/q+1
InChIKeyMGWJXFQTDPKUBO-UHFFFAOYSA-N
MW500.71 g/mol
LogP9.86
Rot. Bonds2

About 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

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 (PubChem CID 168732629) has the molecular formula C36H38NO+ and a molecular weight of 500.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-(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
PubChem CID168732629
Molecular FormulaC36H38NO+
Molecular Weight500.71 g/mol
Exact Mass500.29
IUPAC Name18-(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
SMILESCc1c2c(c(C(C)C)c3ccccc13)Oc1cc3ccc(C4CCC(C)(C)CC4)cc3c3cc[n+](C)c-2c13
InChIInChI=1S/C36H38NO/c1-21(2)31-27-10-8-7-9-26(27)22(3)32-34-33-28(15-18-37(34)6)29-19-24(23-13-16-36(4,5)17-14-23)11-12-25(29)20-30(33)38-35(31)32/h7-12,15,18-21,23H,13-14,16-17H2,1-6H3/q+1
InChIKeyMGWJXFQTDPKUBO-UHFFFAOYSA-N
XLogP9.86
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 59.86
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'}

Analyze 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 with MolForge

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Related Compounds

3,24-dimethyl-10,18-di(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 168732264
17-cyclopentyl-3,6,24-trimethyl-10-propan-2-yl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 168732483
17-fluoro-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 168732163
(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-dodecaen-19-yl)-trimethylsilane
CID 168732810
(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-dodecaen-16-yl)-trimethylsilane
CID 168732511
10-tert-butyl-17-cyclohexyl-3,24-dimethyl-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 168732487
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
10,18-bis(cyclopentylmethyl)-3,24-dimethyl-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 168733756
18-tert-butyl-3,24-dimethyl-10-(2-methylpropyl)-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 168733328
trimethyl-(3,10,24-trimethyl-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-dodecaen-17-yl)germane
CID 168733077
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
19-cyclopentyl-3,24-dimethyl-10-(2-methylpropyl)-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 168733385

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(c(C(C)C)c3ccccc13)Oc1cc3ccc(C4CCC(C)(C)CC4)cc3c3cc[n+](C)c-2c13.
What is the InChIKey of 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?
The InChIKey is MGWJXFQTDPKUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38NO/c1-21(2)31-27-10-8-7-9-26(27)22(3)32-34-33-28(15-18-37(34)6)29-19-24(23-13-16-36(4,5)17-14-23)11-12-25(29)20-30(33)38-35(31)32/h7-12,15,18-21,23H,13-14,16-17H2,1-6H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 500.71 g/mol, XLogP of 9.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168732629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).