2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium

C32H44N5O2S+ — CID 163713575

IUPAC2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium
SMILESC=NCC1(c2ccc(NC(=O)c3nc(C#N)cn3COCC[S+](C)C)c(C3=CCC(C)(C)CC3)c2)CCCCC1
InChIInChI=1S/C32H43N5O2S/c1-31(2)15-11-24(12-16-31)27-19-25(32(22-34-3)13-7-6-8-14-32)9-10-28(27)36-30(38)29-35-26(20-33)21-37(29)23-39-17-18-40(4)5/h9-11,19,21H,3,6-8,12-18,22-23H2,1-2,4-5H3/p+1
InChIKeyKLJSOECGDYPECR-UHFFFAOYSA-O
MW562.80 g/mol
LogP6.36
Rot. Bonds11

About 2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium

2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium (PubChem CID 163713575) has the molecular formula C32H44N5O2S+ and a molecular weight of 562.80 g/mol. Its IUPAC name is 2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium.

Molecular Properties

Compound Name2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium
PubChem CID163713575
Molecular FormulaC32H44N5O2S+
Molecular Weight562.80 g/mol
Exact Mass562.32
IUPAC Name2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium
SMILESC=NCC1(c2ccc(NC(=O)c3nc(C#N)cn3COCC[S+](C)C)c(C3=CCC(C)(C)CC3)c2)CCCCC1
InChIInChI=1S/C32H43N5O2S/c1-31(2)15-11-24(12-16-31)27-19-25(32(22-34-3)13-7-6-8-14-32)9-10-28(27)36-30(38)29-35-26(20-33)21-37(29)23-39-17-18-40(4)5/h9-11,19,21H,3,6-8,12-18,22-23H2,1-2,4-5H3/p+1
InChIKeyKLJSOECGDYPECR-UHFFFAOYSA-O
XLogP6.36
TPSA92.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium?
The IUPAC name of 2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium (CID 163713575) is 2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium.
What is the SMILES notation for 2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium?
The canonical SMILES for 2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium is C=NCC1(c2ccc(NC(=O)c3nc(C#N)cn3COCC[S+](C)C)c(C3=CCC(C)(C)CC3)c2)CCCCC1.
What is the InChIKey of 2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium?
The InChIKey is KLJSOECGDYPECR-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H43N5O2S/c1-31(2)15-11-24(12-16-31)27-19-25(32(22-34-3)13-7-6-8-14-32)9-10-28(27)36-30(38)29-35-26(20-33)21-37(29)23-39-17-18-40(4)5/h9-11,19,21H,3,6-8,12-18,22-23H2,1-2,4-5H3/p+1.
What are the key properties of 2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium?
2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium has a molecular weight of 562.80 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-2-[[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-[(methylideneamino)methyl]cyclohexyl]phenyl]carbamoyl]imidazol-1-yl]methoxy]ethyl-dimethylsulfanium is sourced from PubChem (CID 163713575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).