[butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride

C25H52BrClN2 — CID 173281555

IUPAC[butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride
SMILESC=CCC(CC=C)N(CCCC)[N+](C)(C)CCCCCCCCCCCC.Cl.[Br-]
InChIInChI=1S/C25H51N2.BrH.ClH/c1-7-11-13-14-15-16-17-18-19-20-24-27(5,6)26(23-12-8-2)25(21-9-3)22-10-4;;/h9-10,25H,3-4,7-8,11-24H2,1-2,5-6H3;2*1H/q+1;;/p-1
InChIKeyYMPHTPAQHXUDQS-UHFFFAOYSA-M
MW496.06 g/mol
LogP4.95
Rot. Bonds20

About [butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride

[butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride (PubChem CID 173281555) has the molecular formula C25H52BrClN2 and a molecular weight of 496.06 g/mol. Its IUPAC name is [butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride.

Molecular Properties

Compound Name[butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride
PubChem CID173281555
Molecular FormulaC25H52BrClN2
Molecular Weight496.06 g/mol
Exact Mass494.30
IUPAC Name[butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride
SMILESC=CCC(CC=C)N(CCCC)[N+](C)(C)CCCCCCCCCCCC.Cl.[Br-]
InChIInChI=1S/C25H51N2.BrH.ClH/c1-7-11-13-14-15-16-17-18-19-20-24-27(5,6)26(23-12-8-2)25(21-9-3)22-10-4;;/h9-10,25H,3-4,7-8,11-24H2,1-2,5-6H3;2*1H/q+1;;/p-1
InChIKeyYMPHTPAQHXUDQS-UHFFFAOYSA-M
XLogP4.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.06
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl-henicos-1-en-4-yl-dimethylazanium
CID 175204207
dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide
CID 174457034
dodecyl-[3-(hepta-1,6-dien-4-ylazaniumyl)propyl]-dimethylazanium;bromide;chloride
CID 86593801
formonitrile;N-hepta-1,6-dien-4-yl-N-prop-2-enyldodecan-1-amine
CID 88799843
dioctyl-bis(prop-2-enyl)azanium bromide
CID 19847234
hexyl-dimethyl-prop-2-enylazanium
CID 123825197
hexadecyl-methyl-bis(prop-2-enyl)azanium
CID 639901
azane;decyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
CID 174658869
dibutyl-dodecyl-prop-2-enylazanium bromide
CID 22348531
dodecyl-hex-5-enyl-dimethylazanium
CID 14625828
azane;trimethyl(tetradecyl)azanium;bromide;hydrochloride
CID 174902264
bis(prop-2-enyl)-di(undecyl)azanium
CID 101038500

Frequently Asked Questions

What is the IUPAC name of [butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride?
The IUPAC name of [butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride (CID 173281555) is [butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride.
What is the SMILES notation for [butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride?
The canonical SMILES for [butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride is C=CCC(CC=C)N(CCCC)[N+](C)(C)CCCCCCCCCCCC.Cl.[Br-].
What is the InChIKey of [butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride?
The InChIKey is YMPHTPAQHXUDQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H51N2.BrH.ClH/c1-7-11-13-14-15-16-17-18-19-20-24-27(5,6)26(23-12-8-2)25(21-9-3)22-10-4;;/h9-10,25H,3-4,7-8,11-24H2,1-2,5-6H3;2*1H/q+1;;/p-1.
What are the key properties of [butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride?
[butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride has a molecular weight of 496.06 g/mol, XLogP of 4.95, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(hepta-1,6-dien-4-yl)amino]-dodecyl-dimethylazanium;bromide;hydrochloride is sourced from PubChem (CID 173281555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).