(2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol

C22H26ClN2O+ — CID 6998348

IUPAC(2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCC[C@@H]1[N+]2=C(CCCCC2)N(c2ccccc2)[C@@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN2O/c1-2-20-22(26,17-12-14-18(23)15-13-17)25(19-9-5-3-6-10-19)21-11-7-4-8-16-24(20)21/h3,5-6,9-10,12-15,20,26H,2,4,7-8,11,16H2,1H3/q+1/t20-,22+/m0/s1
InChIKeySLIPFGVKZGWOPC-RBBKRZOGSA-N
MW369.92 g/mol
LogP4.77
Rot. Bonds3

About (2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol

(2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (PubChem CID 6998348) has the molecular formula C22H26ClN2O+ and a molecular weight of 369.92 g/mol. Its IUPAC name is (2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
PubChem CID6998348
Molecular FormulaC22H26ClN2O+
Molecular Weight369.92 g/mol
Exact Mass369.17
IUPAC Name(2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
SMILESCC[C@@H]1[N+]2=C(CCCCC2)N(c2ccccc2)[C@@]1(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN2O/c1-2-20-22(26,17-12-14-18(23)15-13-17)25(19-9-5-3-6-10-19)21-11-7-4-8-16-24(20)21/h3,5-6,9-10,12-15,20,26H,2,4,7-8,11,16H2,1H3/q+1/t20-,22+/m0/s1
InChIKeySLIPFGVKZGWOPC-RBBKRZOGSA-N
XLogP4.77
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The IUPAC name of (2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol (CID 6998348) is (2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol.
What is the SMILES notation for (2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The canonical SMILES for (2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is CC[C@@H]1[N+]2=C(CCCCC2)N(c2ccccc2)[C@@]1(O)c1ccc(Cl)cc1.
What is the InChIKey of (2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
The InChIKey is SLIPFGVKZGWOPC-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H26ClN2O/c1-2-20-22(26,17-12-14-18(23)15-13-17)25(19-9-5-3-6-10-19)21-11-7-4-8-16-24(20)21/h3,5-6,9-10,12-15,20,26H,2,4,7-8,11,16H2,1H3/q+1/t20-,22+/m0/s1.
What are the key properties of (2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol?
(2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol has a molecular weight of 369.92 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-chlorophenyl)-3-ethyl-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol is sourced from PubChem (CID 6998348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).