1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride

C24H27ClN2 — CID 70379048

IUPAC1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride
SMILESCc1cnc(C=Cc2cccc3ccccc23)cc1N1CCCCCC1.Cl
InChIInChI=1S/C24H26N2.ClH/c1-19-18-25-22(17-24(19)26-15-6-2-3-7-16-26)14-13-21-11-8-10-20-9-4-5-12-23(20)21;/h4-5,8-14,17-18H,2-3,6-7,15-16H2,1H3;1H
InChIKeyZPWWUNGOOCBYCT-UHFFFAOYSA-N
MW378.95 g/mol
LogP6.52
Rot. Bonds3

About 1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride

1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride (PubChem CID 70379048) has the molecular formula C24H27ClN2 and a molecular weight of 378.95 g/mol. Its IUPAC name is 1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride.

Molecular Properties

Compound Name1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride
PubChem CID70379048
Molecular FormulaC24H27ClN2
Molecular Weight378.95 g/mol
Exact Mass378.19
IUPAC Name1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride
SMILESCc1cnc(C=Cc2cccc3ccccc23)cc1N1CCCCCC1.Cl
InChIInChI=1S/C24H26N2.ClH/c1-19-18-25-22(17-24(19)26-15-6-2-3-7-16-26)14-13-21-11-8-10-20-9-4-5-12-23(20)21;/h4-5,8-14,17-18H,2-3,6-7,15-16H2,1H3;1H
InChIKeyZPWWUNGOOCBYCT-UHFFFAOYSA-N
XLogP6.52
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.95
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride?
The IUPAC name of 1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride (CID 70379048) is 1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride.
What is the SMILES notation for 1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride?
The canonical SMILES for 1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride is Cc1cnc(C=Cc2cccc3ccccc23)cc1N1CCCCCC1.Cl.
What is the InChIKey of 1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride?
The InChIKey is ZPWWUNGOOCBYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2.ClH/c1-19-18-25-22(17-24(19)26-15-6-2-3-7-16-26)14-13-21-11-8-10-20-9-4-5-12-23(20)21;/h4-5,8-14,17-18H,2-3,6-7,15-16H2,1H3;1H.
What are the key properties of 1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride?
1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride has a molecular weight of 378.95 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(2-naphthalen-1-ylethenyl)-4-pyridinyl]azepane;hydrochloride is sourced from PubChem (CID 70379048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).