[13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium

C20H41N2O4+ — CID 87968582

IUPAC[13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium
SMILESC[N+](C)(C)C(CCCCCCCCCCCC(=O)OCCCN)C(=O)O
InChIInChI=1S/C20H40N2O4/c1-22(2,3)18(20(24)25)14-11-9-7-5-4-6-8-10-12-15-19(23)26-17-13-16-21/h18H,4-17,21H2,1-3H3/p+1
InChIKeyZHFJPRIKNOEVQL-UHFFFAOYSA-O
MW373.56 g/mol
LogP3.33
Rot. Bonds17

About [13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium

[13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium (PubChem CID 87968582) has the molecular formula C20H41N2O4+ and a molecular weight of 373.56 g/mol. Its IUPAC name is [13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium.

Molecular Properties

Compound Name[13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium
PubChem CID87968582
Molecular FormulaC20H41N2O4+
Molecular Weight373.56 g/mol
Exact Mass373.31
IUPAC Name[13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium
SMILESC[N+](C)(C)C(CCCCCCCCCCCC(=O)OCCCN)C(=O)O
InChIInChI=1S/C20H40N2O4/c1-22(2,3)18(20(24)25)14-11-9-7-5-4-6-8-10-12-15-19(23)26-17-13-16-21/h18H,4-17,21H2,1-3H3/p+1
InChIKeyZHFJPRIKNOEVQL-UHFFFAOYSA-O
XLogP3.33
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(3-aminopropyl) hexadecanedioate
CID 100956713
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(18-methylnonadecyl) dodecanedioate
CID 57370184

Frequently Asked Questions

What is the IUPAC name of [13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium?
The IUPAC name of [13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium (CID 87968582) is [13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium.
What is the SMILES notation for [13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium?
The canonical SMILES for [13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium is C[N+](C)(C)C(CCCCCCCCCCCC(=O)OCCCN)C(=O)O.
What is the InChIKey of [13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium?
The InChIKey is ZHFJPRIKNOEVQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H40N2O4/c1-22(2,3)18(20(24)25)14-11-9-7-5-4-6-8-10-12-15-19(23)26-17-13-16-21/h18H,4-17,21H2,1-3H3/p+1.
What are the key properties of [13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium?
[13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium has a molecular weight of 373.56 g/mol, XLogP of 3.33, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(3-aminopropoxy)-1-carboxy-13-oxotridecyl]-trimethylazanium is sourced from PubChem (CID 87968582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).