2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride

C29H52ClN — CID 142677628

IUPAC2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride
SMILESCC(C)=C[NH2+]CCCCCCCCCCCCCCCCCCCc1ccccc1.[Cl-]
InChIInChI=1S/C29H51N.ClH/c1-28(2)27-30-26-22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-29-24-20-18-21-25-29;/h18,20-21,24-25,27,30H,3-17,19,22-23,26H2,1-2H3;1H
InChIKeySYIGURMQJRBAOK-UHFFFAOYSA-N
MW450.20 g/mol
LogP5.35
Rot. Bonds21

About 2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride

2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride (PubChem CID 142677628) has the molecular formula C29H52ClN and a molecular weight of 450.20 g/mol. Its IUPAC name is 2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride.

Molecular Properties

Compound Name2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride
PubChem CID142677628
Molecular FormulaC29H52ClN
Molecular Weight450.20 g/mol
Exact Mass449.38
IUPAC Name2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride
SMILESCC(C)=C[NH2+]CCCCCCCCCCCCCCCCCCCc1ccccc1.[Cl-]
InChIInChI=1S/C29H51N.ClH/c1-28(2)27-30-26-22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-29-24-20-18-21-25-29;/h18,20-21,24-25,27,30H,3-17,19,22-23,26H2,1-2H3;1H
InChIKeySYIGURMQJRBAOK-UHFFFAOYSA-N
XLogP5.35
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.20
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

methyl(17-phenylheptadecyl)azanium fluoride
CID 163283532
4-phenylbutylbenzene
CID 141301927
hexylbenzene;hydrogen peroxide
CID 90001206
3-methyl-N-(4-phenylbutyl)but-2-en-1-amine
CID 106546944
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
2-methyl-7-phenylhept-2-en-4-ol
CID 71663928
pentadecane;pentadecylbenzene
CID 174970881
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride?
The IUPAC name of 2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride (CID 142677628) is 2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride.
What is the SMILES notation for 2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride?
The canonical SMILES for 2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride is CC(C)=C[NH2+]CCCCCCCCCCCCCCCCCCCc1ccccc1.[Cl-].
What is the InChIKey of 2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride?
The InChIKey is SYIGURMQJRBAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N.ClH/c1-28(2)27-30-26-22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-19-23-29-24-20-18-21-25-29;/h18,20-21,24-25,27,30H,3-17,19,22-23,26H2,1-2H3;1H.
What are the key properties of 2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride?
2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride has a molecular weight of 450.20 g/mol, XLogP of 5.35, 21 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-1-enyl(19-phenylnonadecyl)azanium chloride is sourced from PubChem (CID 142677628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).