N,N-dimethyl-2-octadecylaniline;hydrobromide

C26H48BrN — CID 175213757

IUPACN,N-dimethyl-2-octadecylaniline;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCc1ccccc1N(C)C
InChIInChI=1S/C26H47N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24-26(25)27(2)3;/h20-21,23-24H,4-19,22H2,1-3H3;1H
InChIKeyAWDQQJSNATXUTK-UHFFFAOYSA-N
MW454.58 g/mol
LogP9.13
Rot. Bonds18

About N,N-dimethyl-2-octadecylaniline;hydrobromide

N,N-dimethyl-2-octadecylaniline;hydrobromide (PubChem CID 175213757) has the molecular formula C26H48BrN and a molecular weight of 454.58 g/mol. Its IUPAC name is N,N-dimethyl-2-octadecylaniline;hydrobromide.

Molecular Properties

Compound NameN,N-dimethyl-2-octadecylaniline;hydrobromide
PubChem CID175213757
Molecular FormulaC26H48BrN
Molecular Weight454.58 g/mol
Exact Mass453.30
IUPAC NameN,N-dimethyl-2-octadecylaniline;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCc1ccccc1N(C)C
InChIInChI=1S/C26H47N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24-26(25)27(2)3;/h20-21,23-24H,4-19,22H2,1-3H3;1H
InChIKeyAWDQQJSNATXUTK-UHFFFAOYSA-N
XLogP9.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 59.13
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

2-dodecyl-N,N-dimethylaniline;hydrobromide
CID 175216326
2-heptyl-N,N-dimethylaniline
CID 69464807
N,N-dimethyl-2-nonadecylaniline;hydrochloride
CID 175204059
2-heptadecyl-N,N-dimethylaniline;hydrochloride
CID 175215390
N,N-diethyl-2-octylaniline;hydrobromide
CID 175207974
N,N-diethyl-2-heptadecylaniline
CID 175210337
N,N-diethyl-2-tetradecylaniline
CID 174968548
N,N-diethyl-2-nonadecylaniline;hydrochloride
CID 175368767
N,N-diethyl-2-pentadecylaniline;hydrochloride
CID 174968496
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-octadecylaniline;hydrobromide?
The IUPAC name of N,N-dimethyl-2-octadecylaniline;hydrobromide (CID 175213757) is N,N-dimethyl-2-octadecylaniline;hydrobromide.
What is the SMILES notation for N,N-dimethyl-2-octadecylaniline;hydrobromide?
The canonical SMILES for N,N-dimethyl-2-octadecylaniline;hydrobromide is Br.CCCCCCCCCCCCCCCCCCc1ccccc1N(C)C.
What is the InChIKey of N,N-dimethyl-2-octadecylaniline;hydrobromide?
The InChIKey is AWDQQJSNATXUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24-26(25)27(2)3;/h20-21,23-24H,4-19,22H2,1-3H3;1H.
What are the key properties of N,N-dimethyl-2-octadecylaniline;hydrobromide?
N,N-dimethyl-2-octadecylaniline;hydrobromide has a molecular weight of 454.58 g/mol, XLogP of 9.13, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-octadecylaniline;hydrobromide is sourced from PubChem (CID 175213757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).