[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium

C24H41N2O3+ — CID 68994195

IUPAC[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)NC(=O)CCCCCCCCCCc1ccccc1
InChIInChI=1S/C24H40N2O3/c1-26(2,3)20-22(19-24(28)29)25-23(27)18-14-9-7-5-4-6-8-11-15-21-16-12-10-13-17-21/h10,12-13,16-17,22H,4-9,11,14-15,18-20H2,1-3H3,(H-,25,27,28,29)/p+1
InChIKeyUTBICJFYZKNVHV-UHFFFAOYSA-O
MW405.60 g/mol
LogP4.41
Rot. Bonds16

About [3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium

[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium (PubChem CID 68994195) has the molecular formula C24H41N2O3+ and a molecular weight of 405.60 g/mol. Its IUPAC name is [3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium
PubChem CID68994195
Molecular FormulaC24H41N2O3+
Molecular Weight405.60 g/mol
Exact Mass405.31
IUPAC Name[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)NC(=O)CCCCCCCCCCc1ccccc1
InChIInChI=1S/C24H40N2O3/c1-26(2,3)20-22(19-24(28)29)25-23(27)18-14-9-7-5-4-6-8-11-15-21-16-12-10-13-17-21/h10,12-13,16-17,22H,4-9,11,14-15,18-20H2,1-3H3,(H-,25,27,28,29)/p+1
InChIKeyUTBICJFYZKNVHV-UHFFFAOYSA-O
XLogP4.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium (CID 68994195) is [3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)NC(=O)CCCCCCCCCCc1ccccc1.
What is the InChIKey of [3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium?
The InChIKey is UTBICJFYZKNVHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H40N2O3/c1-26(2,3)20-22(19-24(28)29)25-23(27)18-14-9-7-5-4-6-8-11-15-21-16-12-10-13-17-21/h10,12-13,16-17,22H,4-9,11,14-15,18-20H2,1-3H3,(H-,25,27,28,29)/p+1.
What are the key properties of [3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium?
[3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium has a molecular weight of 405.60 g/mol, XLogP of 4.41, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(11-phenylundecanoylamino)propyl]-trimethylazanium is sourced from PubChem (CID 68994195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).