9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide

C21H45BrClN — CID 173305332

IUPAC9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide
SMILESBr.CCCCCCCCC(N)(CCCCCl)CCCCCCCC
InChIInChI=1S/C21H44ClN.BrH/c1-3-5-7-9-11-13-17-21(23,19-15-16-20-22)18-14-12-10-8-6-4-2;/h3-20,23H2,1-2H3;1H
InChIKeyGYQXNSZDSHRGIG-UHFFFAOYSA-N
MW426.96 g/mol
LogP8.17
Rot. Bonds18

About 9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide

9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide (PubChem CID 173305332) has the molecular formula C21H45BrClN and a molecular weight of 426.96 g/mol. Its IUPAC name is 9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide.

Molecular Properties

Compound Name9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide
PubChem CID173305332
Molecular FormulaC21H45BrClN
Molecular Weight426.96 g/mol
Exact Mass425.24
IUPAC Name9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide
SMILESBr.CCCCCCCCC(N)(CCCCCl)CCCCCCCC
InChIInChI=1S/C21H44ClN.BrH/c1-3-5-7-9-11-13-17-21(23,19-15-16-20-22)18-14-12-10-8-6-4-2;/h3-20,23H2,1-2H3;1H
InChIKeyGYQXNSZDSHRGIG-UHFFFAOYSA-N
XLogP8.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.96
LogP ≤ 58.17
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
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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
1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide
CID 173358238

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide?
The IUPAC name of 9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide (CID 173305332) is 9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide.
What is the SMILES notation for 9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide?
The canonical SMILES for 9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide is Br.CCCCCCCCC(N)(CCCCCl)CCCCCCCC.
What is the InChIKey of 9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide?
The InChIKey is GYQXNSZDSHRGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44ClN.BrH/c1-3-5-7-9-11-13-17-21(23,19-15-16-20-22)18-14-12-10-8-6-4-2;/h3-20,23H2,1-2H3;1H.
What are the key properties of 9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide?
9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide has a molecular weight of 426.96 g/mol, XLogP of 8.17, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorobutyl)heptadecan-9-amine;hydrobromide is sourced from PubChem (CID 173305332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).