2-heptadecyl-N,N-dimethylaniline;hydrochloride

C25H46ClN — CID 175215390

IUPAC2-heptadecyl-N,N-dimethylaniline;hydrochloride
SMILESCCCCCCCCCCCCCCCCCc1ccccc1N(C)C.Cl
InChIInChI=1S/C25H45N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-22-19-20-23-25(24)26(2)3;/h19-20,22-23H,4-18,21H2,1-3H3;1H
InChIKeyLOCBEYPXZCSIQO-UHFFFAOYSA-N
MW396.10 g/mol
LogP8.59
Rot. Bonds17

About 2-heptadecyl-N,N-dimethylaniline;hydrochloride

2-heptadecyl-N,N-dimethylaniline;hydrochloride (PubChem CID 175215390) has the molecular formula C25H46ClN and a molecular weight of 396.10 g/mol. Its IUPAC name is 2-heptadecyl-N,N-dimethylaniline;hydrochloride.

Molecular Properties

Compound Name2-heptadecyl-N,N-dimethylaniline;hydrochloride
PubChem CID175215390
Molecular FormulaC25H46ClN
Molecular Weight396.10 g/mol
Exact Mass395.33
IUPAC Name2-heptadecyl-N,N-dimethylaniline;hydrochloride
SMILESCCCCCCCCCCCCCCCCCc1ccccc1N(C)C.Cl
InChIInChI=1S/C25H45N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-22-19-20-23-25(24)26(2)3;/h19-20,22-23H,4-18,21H2,1-3H3;1H
InChIKeyLOCBEYPXZCSIQO-UHFFFAOYSA-N
XLogP8.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.10
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-nonadecylaniline;hydrochloride
CID 175204059
2-heptyl-N,N-dimethylaniline
CID 69464807
2-dodecyl-N,N-dimethylaniline;hydrobromide
CID 175216326
N,N-dimethyl-2-octadecylaniline;hydrobromide
CID 175213757
N,N-diethyl-2-nonadecylaniline;hydrochloride
CID 175368767
N,N-diethyl-2-pentadecylaniline;hydrochloride
CID 174968496
N,N-diethyl-2-heptadecylaniline
CID 175210337
N,N-diethyl-2-tetradecylaniline
CID 174968548
N,N-diethyl-2-octylaniline;hydrobromide
CID 175207974
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-N,N-dimethylaniline;hydrochloride?
The IUPAC name of 2-heptadecyl-N,N-dimethylaniline;hydrochloride (CID 175215390) is 2-heptadecyl-N,N-dimethylaniline;hydrochloride.
What is the SMILES notation for 2-heptadecyl-N,N-dimethylaniline;hydrochloride?
The canonical SMILES for 2-heptadecyl-N,N-dimethylaniline;hydrochloride is CCCCCCCCCCCCCCCCCc1ccccc1N(C)C.Cl.
What is the InChIKey of 2-heptadecyl-N,N-dimethylaniline;hydrochloride?
The InChIKey is LOCBEYPXZCSIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-22-19-20-23-25(24)26(2)3;/h19-20,22-23H,4-18,21H2,1-3H3;1H.
What are the key properties of 2-heptadecyl-N,N-dimethylaniline;hydrochloride?
2-heptadecyl-N,N-dimethylaniline;hydrochloride has a molecular weight of 396.10 g/mol, XLogP of 8.59, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 175215390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).