1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate

C25H31ClN2O6 — CID 16681898

IUPAC1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate
SMILESCCOc1ccc(-c2c(C)n(-c3ccc(OCC)cc3)c3[n+]2CCCCC3)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H31N2O2.ClHO4/c1-4-28-22-14-10-20(11-15-22)25-19(3)27(24-9-7-6-8-18-26(24)25)21-12-16-23(17-13-21)29-5-2;2-1(3,4)5/h10-17H,4-9,18H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKBZYZXHTBUNKMK-UHFFFAOYSA-M
MW490.98 g/mol
LogP0.51
Rot. Bonds6

About 1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate

1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate (PubChem CID 16681898) has the molecular formula C25H31ClN2O6 and a molecular weight of 490.98 g/mol. Its IUPAC name is 1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate.

Molecular Properties

Compound Name1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate
PubChem CID16681898
Molecular FormulaC25H31ClN2O6
Molecular Weight490.98 g/mol
Exact Mass490.19
IUPAC Name1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate
SMILESCCOc1ccc(-c2c(C)n(-c3ccc(OCC)cc3)c3[n+]2CCCCC3)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H31N2O2.ClHO4/c1-4-28-22-14-10-20(11-15-22)25-19(3)27(24-9-7-6-8-18-26(24)25)21-12-16-23(17-13-21)29-5-2;2-1(3,4)5/h10-17H,4-9,18H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKBZYZXHTBUNKMK-UHFFFAOYSA-M
XLogP0.51
TPSA119.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.98
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate?
The IUPAC name of 1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate (CID 16681898) is 1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate.
What is the SMILES notation for 1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate?
The canonical SMILES for 1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate is CCOc1ccc(-c2c(C)n(-c3ccc(OCC)cc3)c3[n+]2CCCCC3)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate?
The InChIKey is KBZYZXHTBUNKMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31N2O2.ClHO4/c1-4-28-22-14-10-20(11-15-22)25-19(3)27(24-9-7-6-8-18-26(24)25)21-12-16-23(17-13-21)29-5-2;2-1(3,4)5/h10-17H,4-9,18H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate?
1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate has a molecular weight of 490.98 g/mol, XLogP of 0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-ethoxyphenyl)-2-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-4-ium perchlorate is sourced from PubChem (CID 16681898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).