4,4-dimethylhenicos-1-en-3-amine;hydrobromide

C23H48BrN — CID 175140594

IUPAC4,4-dimethylhenicos-1-en-3-amine;hydrobromide
SMILESBr.C=CC(N)C(C)(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H47N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3,4)22(24)6-2;/h6,22H,2,5,7-21,24H2,1,3-4H3;1H
InChIKeyMSDRCOYKQBFVFO-UHFFFAOYSA-N
MW418.55 g/mol
LogP8.37
Rot. Bonds18

About 4,4-dimethylhenicos-1-en-3-amine;hydrobromide

4,4-dimethylhenicos-1-en-3-amine;hydrobromide (PubChem CID 175140594) has the molecular formula C23H48BrN and a molecular weight of 418.55 g/mol. Its IUPAC name is 4,4-dimethylhenicos-1-en-3-amine;hydrobromide.

Molecular Properties

Compound Name4,4-dimethylhenicos-1-en-3-amine;hydrobromide
PubChem CID175140594
Molecular FormulaC23H48BrN
Molecular Weight418.55 g/mol
Exact Mass417.30
IUPAC Name4,4-dimethylhenicos-1-en-3-amine;hydrobromide
SMILESBr.C=CC(N)C(C)(C)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C23H47N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3,4)22(24)6-2;/h6,22H,2,5,7-21,24H2,1,3-4H3;1H
InChIKeyMSDRCOYKQBFVFO-UHFFFAOYSA-N
XLogP8.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.55
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyltricos-1-en-3-amine
CID 175148095
4,4-dimethylnonadec-1-en-3-amine;hydrochloride
CID 174996195
4,4-dimethylpentadec-1-en-3-amine;hydrochloride
CID 175151339
2,3,3-trimethyloctadecane
CID 90966938
1-(4-ethenylphenyl)-2,2-dimethyltridecan-1-amine;hydrochloride
CID 173016471
2-methylheptadecan-2-amine;dihydrobromide
CID 175361639
2-methylnonacosan-2-amine;hydrobromide
CID 174437586
11-(2-methylheptan-2-yl)docosane
CID 57252514
3,3-dimethyldecan-2-ol
CID 87975868
3,3-dimethylnonan-2-ol
CID 19931299
4-prop-2-enylpentadec-1-en-4-amine;hydrobromide
CID 175561097
4,4-dimethylicosan-5-amine;hydrobromide
CID 173152006

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylhenicos-1-en-3-amine;hydrobromide?
The IUPAC name of 4,4-dimethylhenicos-1-en-3-amine;hydrobromide (CID 175140594) is 4,4-dimethylhenicos-1-en-3-amine;hydrobromide.
What is the SMILES notation for 4,4-dimethylhenicos-1-en-3-amine;hydrobromide?
The canonical SMILES for 4,4-dimethylhenicos-1-en-3-amine;hydrobromide is Br.C=CC(N)C(C)(C)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 4,4-dimethylhenicos-1-en-3-amine;hydrobromide?
The InChIKey is MSDRCOYKQBFVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(3,4)22(24)6-2;/h6,22H,2,5,7-21,24H2,1,3-4H3;1H.
What are the key properties of 4,4-dimethylhenicos-1-en-3-amine;hydrobromide?
4,4-dimethylhenicos-1-en-3-amine;hydrobromide has a molecular weight of 418.55 g/mol, XLogP of 8.37, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhenicos-1-en-3-amine;hydrobromide is sourced from PubChem (CID 175140594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).