benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride

C30H55ClN2O — CID 3034712

IUPACbenzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C30H54N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-30(33)31-26-22-27-32(2,3)28-29-23-19-18-20-24-29;/h18-20,23-24H,4-17,21-22,25-28H2,1-3H3;1H
InChIKeyHLRGNDHZJRNZJH-UHFFFAOYSA-N
MW495.24 g/mol
LogP5.03
Rot. Bonds22

About benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride

benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride (PubChem CID 3034712) has the molecular formula C30H55ClN2O and a molecular weight of 495.24 g/mol. Its IUPAC name is benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride
PubChem CID3034712
Molecular FormulaC30H55ClN2O
Molecular Weight495.24 g/mol
Exact Mass494.40
IUPAC Namebenzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C30H54N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-30(33)31-26-22-27-32(2,3)28-29-23-19-18-20-24-29;/h18-20,23-24H,4-17,21-22,25-28H2,1-3H3;1H
InChIKeyHLRGNDHZJRNZJH-UHFFFAOYSA-N
XLogP5.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.24
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride?
The IUPAC name of benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride (CID 3034712) is benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride.
What is the SMILES notation for benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride?
The canonical SMILES for benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride is CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride?
The InChIKey is HLRGNDHZJRNZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-30(33)31-26-22-27-32(2,3)28-29-23-19-18-20-24-29;/h18-20,23-24H,4-17,21-22,25-28H2,1-3H3;1H.
What are the key properties of benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride?
benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride has a molecular weight of 495.24 g/mol, XLogP of 5.03, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[3-(octadecanoylamino)propyl]azanium chloride is sourced from PubChem (CID 3034712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).