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

C24H31N2O5+ — CID 7031338

IUPAC(3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCOc1ccc(OC)c(N2C[C@@](O)(c3ccc(OC)c(OC)c3)[N+]3=C2CCCCC3)c1
InChIInChI=1S/C24H31N2O5/c1-28-18-10-12-20(29-2)19(15-18)25-16-24(27,26-13-7-5-6-8-23(25)26)17-9-11-21(30-3)22(14-17)31-4/h9-12,14-15,27H,5-8,13,16H2,1-4H3/q+1/t24-/m1/s1
InChIKeySAHUATAPHZRMIT-XMMPIXPASA-N
MW427.52 g/mol
LogP3.37
Rot. Bonds6

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

(3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 7031338) has the molecular formula C24H31N2O5+ and a molecular weight of 427.52 g/mol. Its IUPAC name is (3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

Compound Name(3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
PubChem CID7031338
Molecular FormulaC24H31N2O5+
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name(3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
SMILESCOc1ccc(OC)c(N2C[C@@](O)(c3ccc(OC)c(OC)c3)[N+]3=C2CCCCC3)c1
InChIInChI=1S/C24H31N2O5/c1-28-18-10-12-20(29-2)19(15-18)25-16-24(27,26-13-7-5-6-8-23(25)26)17-9-11-21(30-3)22(14-17)31-4/h9-12,14-15,27H,5-8,13,16H2,1-4H3/q+1/t24-/m1/s1
InChIKeySAHUATAPHZRMIT-XMMPIXPASA-N
XLogP3.37
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7031325
(3R)-1-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 7095611
(3R)-1-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 1414604
3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 18553309
(3S)-1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031170
3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 18553328
1-(2-methoxyphenyl)-3-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
CID 4582668
(3S)-1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031124
3-(4-methoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol bromide
CID 18553230
(3R)-3-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031129
(3S)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 7031122
(3R)-1-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-b][1,3]thiazin-4-ium-3-ol
CID 7030904

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The IUPAC name of (3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 7031338) is (3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.
What is the SMILES notation for (3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The canonical SMILES for (3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is COc1ccc(OC)c(N2C[C@@](O)(c3ccc(OC)c(OC)c3)[N+]3=C2CCCCC3)c1.
What is the InChIKey of (3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
The InChIKey is SAHUATAPHZRMIT-XMMPIXPASA-N. The full InChI is InChI=1S/C24H31N2O5/c1-28-18-10-12-20(29-2)19(15-18)25-16-24(27,26-13-7-5-6-8-23(25)26)17-9-11-21(30-3)22(14-17)31-4/h9-12,14-15,27H,5-8,13,16H2,1-4H3/q+1/t24-/m1/s1.
What are the key properties of (3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?
(3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 427.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 7031338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).