4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide

C23H31IN2O — CID 27206

IUPAC4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide
SMILESC[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCCC1.[I-]
InChIInChI=1S/C23H30N2O.HI/c1-25(17-10-2-3-11-18-25)19-16-23(22(24)26,20-12-6-4-7-13-20)21-14-8-5-9-15-21;/h4-9,12-15H,2-3,10-11,16-19H2,1H3,(H-,24,26);1H
InChIKeyHMFBCJNMIYZRKQ-UHFFFAOYSA-N
MW478.42 g/mol
LogP0.87
Rot. Bonds6

About 4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide

4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide (PubChem CID 27206) has the molecular formula C23H31IN2O and a molecular weight of 478.42 g/mol. Its IUPAC name is 4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide.

Molecular Properties

Compound Name4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide
PubChem CID27206
Molecular FormulaC23H31IN2O
Molecular Weight478.42 g/mol
Exact Mass478.15
IUPAC Name4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide
SMILESC[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCCC1.[I-]
InChIInChI=1S/C23H30N2O.HI/c1-25(17-10-2-3-11-18-25)19-16-23(22(24)26,20-12-6-4-7-13-20)21-14-8-5-9-15-21;/h4-9,12-15H,2-3,10-11,16-19H2,1H3,(H-,24,26);1H
InChIKeyHMFBCJNMIYZRKQ-UHFFFAOYSA-N
XLogP0.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Methadone
CID 4095
Diphenamid
CID 13728
Isopropamide
CID 3775
Normethadone
CID 10090
Levomethadone
CID 22267
Isopropamide Iodide
CID 6284
(+)-Methadone
CID 643985
Phenglutarimide
CID 102669
Isomethadone
CID 10072
Fenpiverinium Bromide
CID 71489
Aminopentamide Sulfate
CID 176163
Sameridine
CID 65996

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide?
The IUPAC name of 4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide (CID 27206) is 4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide.
What is the SMILES notation for 4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide?
The canonical SMILES for 4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide is C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCCC1.[I-].
What is the InChIKey of 4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide?
The InChIKey is HMFBCJNMIYZRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O.HI/c1-25(17-10-2-3-11-18-25)19-16-23(22(24)26,20-12-6-4-7-13-20)21-14-8-5-9-15-21;/h4-9,12-15H,2-3,10-11,16-19H2,1H3,(H-,24,26);1H.
What are the key properties of 4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide?
4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide has a molecular weight of 478.42 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide is sourced from PubChem (CID 27206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).