benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium

C31H57N2O+ — CID 101212819

IUPACbenzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C31H56N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-31(34)32-27-23-28-33(2,3)29-30-24-20-19-21-25-30/h19-21,24-25H,4-18,22-23,26-29H2,1-3H3/p+1
InChIKeyFQMNDJJJHAIAHA-UHFFFAOYSA-O
MW473.81 g/mol
LogP8.42
Rot. Bonds23

About benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium

benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium (PubChem CID 101212819) has the molecular formula C31H57N2O+ and a molecular weight of 473.81 g/mol. Its IUPAC name is benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
PubChem CID101212819
Molecular FormulaC31H57N2O+
Molecular Weight473.81 g/mol
Exact Mass473.45
IUPAC Namebenzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C31H56N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-31(34)32-27-23-28-33(2,3)29-30-24-20-19-21-25-30/h19-21,24-25H,4-18,22-23,26-29H2,1-3H3/p+1
InChIKeyFQMNDJJJHAIAHA-UHFFFAOYSA-O
XLogP8.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.81
LogP ≤ 58.42
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-(nonadecanoylamino)propyl]azanium?
The IUPAC name of benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium (CID 101212819) is benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium.
What is the SMILES notation for benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium?
The canonical SMILES for benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium is CCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium?
The InChIKey is FQMNDJJJHAIAHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H56N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-31(34)32-27-23-28-33(2,3)29-30-24-20-19-21-25-30/h19-21,24-25H,4-18,22-23,26-29H2,1-3H3/p+1.
What are the key properties of benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium?
benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium has a molecular weight of 473.81 g/mol, XLogP of 8.42, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium is sourced from PubChem (CID 101212819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).