1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide

C20H42Br3N — CID 173358238

IUPAC1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCC(N)(CCBr)CCBr
InChIInChI=1S/C20H41Br2N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23,16-18-21)17-19-22;/h2-19,23H2,1H3;1H
InChIKeyPYPPPQNMBIMIKZ-UHFFFAOYSA-N
MW536.28 g/mol
LogP8.31
Rot. Bonds18

About 1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide

1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide (PubChem CID 173358238) has the molecular formula C20H42Br3N and a molecular weight of 536.28 g/mol. Its IUPAC name is 1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide.

Molecular Properties

Compound Name1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide
PubChem CID173358238
Molecular FormulaC20H42Br3N
Molecular Weight536.28 g/mol
Exact Mass533.09
IUPAC Name1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCC(N)(CCBr)CCBr
InChIInChI=1S/C20H41Br2N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23,16-18-21)17-19-22;/h2-19,23H2,1H3;1H
InChIKeyPYPPPQNMBIMIKZ-UHFFFAOYSA-N
XLogP8.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.28
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 19847882
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CID 173241489
10-nonylnonadecan-10-amine;hydroiodide
CID 173404185
5-butylhexadecan-5-amine
CID 22244897
12-undecyltricosan-12-amine;hydrate
CID 173445536
9-heptylheptadecan-9-amine;hydrochloride
CID 173435584
15-tetradecylnonacosan-15-amine;hydrochloride
CID 173325035
12-undecyltetracosan-12-amine;hydrochloride
CID 173403860
4-propylundecan-4-amine
CID 166728969
4-propylpentadecan-4-amine
CID 22244918
4-pentadecylheptane-1,4,7-triamine
CID 156536321
9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide
CID 173305332

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide?
The IUPAC name of 1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide (CID 173358238) is 1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide.
What is the SMILES notation for 1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide?
The canonical SMILES for 1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide is Br.CCCCCCCCCCCCCCCC(N)(CCBr)CCBr.
What is the InChIKey of 1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide?
The InChIKey is PYPPPQNMBIMIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41Br2N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23,16-18-21)17-19-22;/h2-19,23H2,1H3;1H.
What are the key properties of 1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide?
1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide has a molecular weight of 536.28 g/mol, XLogP of 8.31, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide is sourced from PubChem (CID 173358238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).