11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole

C44H71N4+ — CID 163507036

IUPAC11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole
SMILESCC1CCC(C2CCC3C4C=CC5CCC=CC5C4N(C4CC=C(C5NC(C6CCCCC6)NC(C6CCCCC6)[NH2+]5)CC4)C3C2)CC1
InChIInChI=1S/C44H70N4/c1-29-16-18-30(19-17-29)35-23-26-38-39-27-22-31-10-8-9-15-37(31)41(39)48(40(38)28-35)36-24-20-34(21-25-36)44-46-42(32-11-4-2-5-12-32)45-43(47-44)33-13-6-3-7-14-33/h9,15,20,22,27,29-33,35-47H,2-8,10-14,16-19,21,23-26,28H2,1H3/p+1
InChIKeyCZKPPEPKIOMNLP-UHFFFAOYSA-O
MW656.08 g/mol
LogP8.42
Rot. Bonds5

About 11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole

11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole (PubChem CID 163507036) has the molecular formula C44H71N4+ and a molecular weight of 656.08 g/mol. Its IUPAC name is 11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole.

Molecular Properties

Compound Name11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole
PubChem CID163507036
Molecular FormulaC44H71N4+
Molecular Weight656.08 g/mol
Exact Mass655.57
IUPAC Name11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole
SMILESCC1CCC(C2CCC3C4C=CC5CCC=CC5C4N(C4CC=C(C5NC(C6CCCCC6)NC(C6CCCCC6)[NH2+]5)CC4)C3C2)CC1
InChIInChI=1S/C44H70N4/c1-29-16-18-30(19-17-29)35-23-26-38-39-27-22-31-10-8-9-15-37(31)41(39)48(40(38)28-35)36-24-20-34(21-25-36)44-46-42(32-11-4-2-5-12-32)45-43(47-44)33-13-6-3-7-14-33/h9,15,20,22,27,29-33,35-47H,2-8,10-14,16-19,21,23-26,28H2,1H3/p+1
InChIKeyCZKPPEPKIOMNLP-UHFFFAOYSA-O
XLogP8.42
TPSA43.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.08
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole?
The IUPAC name of 11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole (CID 163507036) is 11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole.
What is the SMILES notation for 11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole?
The canonical SMILES for 11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole is CC1CCC(C2CCC3C4C=CC5CCC=CC5C4N(C4CC=C(C5NC(C6CCCCC6)NC(C6CCCCC6)[NH2+]5)CC4)C3C2)CC1.
What is the InChIKey of 11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole?
The InChIKey is CZKPPEPKIOMNLP-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H70N4/c1-29-16-18-30(19-17-29)35-23-26-38-39-27-22-31-10-8-9-15-37(31)41(39)48(40(38)28-35)36-24-20-34(21-25-36)44-46-42(32-11-4-2-5-12-32)45-43(47-44)33-13-6-3-7-14-33/h9,15,20,22,27,29-33,35-47H,2-8,10-14,16-19,21,23-26,28H2,1H3/p+1.
What are the key properties of 11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole?
11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole has a molecular weight of 656.08 g/mol, XLogP of 8.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(4,6-dicyclohexyl-1,3,5-triazinan-1-ium-2-yl)cyclohex-3-en-1-yl]-9-(4-methylcyclohexyl)-3,4,4a,6a,6b,7,8,9,10,10a,11a,11b-dodecahydrobenzo[a]carbazole is sourced from PubChem (CID 163507036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).