[1-carboxy-4-(undecylamino)butyl]-trimethylazanium

C19H41N2O2+ — CID 87481442

IUPAC[1-carboxy-4-(undecylamino)butyl]-trimethylazanium
SMILESCCCCCCCCCCCNCCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C19H40N2O2/c1-5-6-7-8-9-10-11-12-13-16-20-17-14-15-18(19(22)23)21(2,3)4/h18,20H,5-17H2,1-4H3/p+1
InChIKeyCDANMTJWRTWLPL-UHFFFAOYSA-O
MW329.55 g/mol
LogP4.05
Rot. Bonds16

About [1-carboxy-4-(undecylamino)butyl]-trimethylazanium

[1-carboxy-4-(undecylamino)butyl]-trimethylazanium (PubChem CID 87481442) has the molecular formula C19H41N2O2+ and a molecular weight of 329.55 g/mol. Its IUPAC name is [1-carboxy-4-(undecylamino)butyl]-trimethylazanium.

Molecular Properties

Compound Name[1-carboxy-4-(undecylamino)butyl]-trimethylazanium
PubChem CID87481442
Molecular FormulaC19H41N2O2+
Molecular Weight329.55 g/mol
Exact Mass329.32
IUPAC Name[1-carboxy-4-(undecylamino)butyl]-trimethylazanium
SMILESCCCCCCCCCCCNCCCC(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C19H40N2O2/c1-5-6-7-8-9-10-11-12-13-16-20-17-14-15-18(19(22)23)21(2,3)4/h18,20H,5-17H2,1-4H3/p+1
InChIKeyCDANMTJWRTWLPL-UHFFFAOYSA-O
XLogP4.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.55
LogP ≤ 54.05
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 [1-carboxy-4-(undecylamino)butyl]-trimethylazanium?
The IUPAC name of [1-carboxy-4-(undecylamino)butyl]-trimethylazanium (CID 87481442) is [1-carboxy-4-(undecylamino)butyl]-trimethylazanium.
What is the SMILES notation for [1-carboxy-4-(undecylamino)butyl]-trimethylazanium?
The canonical SMILES for [1-carboxy-4-(undecylamino)butyl]-trimethylazanium is CCCCCCCCCCCNCCCC(C(=O)O)[N+](C)(C)C.
What is the InChIKey of [1-carboxy-4-(undecylamino)butyl]-trimethylazanium?
The InChIKey is CDANMTJWRTWLPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H40N2O2/c1-5-6-7-8-9-10-11-12-13-16-20-17-14-15-18(19(22)23)21(2,3)4/h18,20H,5-17H2,1-4H3/p+1.
What are the key properties of [1-carboxy-4-(undecylamino)butyl]-trimethylazanium?
[1-carboxy-4-(undecylamino)butyl]-trimethylazanium has a molecular weight of 329.55 g/mol, XLogP of 4.05, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-4-(undecylamino)butyl]-trimethylazanium is sourced from PubChem (CID 87481442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).