2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium

C53H89N2+ — CID 144640561

IUPAC2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium
SMILESC1CCC(N2C3CCCCC3[NH2+]C2C2CCC(C3CCC4C(C3)C(C3CCC5CCCCC5C3)C3CCCCC3C4C3CCC4CCCCC4C3)CC2)CC1
InChIInChI=1S/C53H88N2/c1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42/h35-54H,1-34H2/p+1
InChIKeyOVJSVZXZIVBRBC-UHFFFAOYSA-O
MW754.31 g/mol
LogP12.94
Rot. Bonds5

About 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium

2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium (PubChem CID 144640561) has the molecular formula C53H89N2+ and a molecular weight of 754.31 g/mol. Its IUPAC name is 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium.

Molecular Properties

Compound Name2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium
PubChem CID144640561
Molecular FormulaC53H89N2+
Molecular Weight754.31 g/mol
Exact Mass753.70
IUPAC Name2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium
SMILESC1CCC(N2C3CCCCC3[NH2+]C2C2CCC(C3CCC4C(C3)C(C3CCC5CCCCC5C3)C3CCCCC3C4C3CCC4CCCCC4C3)CC2)CC1
InChIInChI=1S/C53H88N2/c1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42/h35-54H,1-34H2/p+1
InChIKeyOVJSVZXZIVBRBC-UHFFFAOYSA-O
XLogP12.94
TPSA19.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.31
LogP ≤ 512.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium?
The IUPAC name of 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium (CID 144640561) is 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium.
What is the SMILES notation for 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium?
The canonical SMILES for 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium is C1CCC(N2C3CCCCC3[NH2+]C2C2CCC(C3CCC4C(C3)C(C3CCC5CCCCC5C3)C3CCCCC3C4C3CCC4CCCCC4C3)CC2)CC1.
What is the InChIKey of 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium?
The InChIKey is OVJSVZXZIVBRBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H88N2/c1-2-16-44(17-3-1)55-50-21-11-10-20-49(50)54-53(55)38-26-22-37(23-27-38)41-30-31-47-48(34-41)52(43-29-25-36-13-5-7-15-40(36)33-43)46-19-9-8-18-45(46)51(47)42-28-24-35-12-4-6-14-39(35)32-42/h35-54H,1-34H2/p+1.
What are the key properties of 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium?
2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium has a molecular weight of 754.31 g/mol, XLogP of 12.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9,10-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-2-yl]cyclohexyl]-3-cyclohexyl-1,2,3a,4,5,6,7,7a-octahydrobenzimidazol-1-ium is sourced from PubChem (CID 144640561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).