15-(azidomethyl)triacontanedioic acid

C31H59N3O4 — CID 172687977

IUPAC15-(azidomethyl)triacontanedioic acid
SMILES[N-]=[N+]=NCC(CCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C31H59N3O4/c32-34-33-28-29(25-21-17-13-9-5-3-7-11-15-19-23-27-31(37)38)24-20-16-12-8-4-1-2-6-10-14-18-22-26-30(35)36/h29H,1-28H2,(H,35,36)(H,37,38)
InChIKeyBHEPMQVJZLADLO-UHFFFAOYSA-N
MW537.83 g/mol
LogP10.61
Rot. Bonds31

About 15-(azidomethyl)triacontanedioic acid

15-(azidomethyl)triacontanedioic acid (PubChem CID 172687977) has the molecular formula C31H59N3O4 and a molecular weight of 537.83 g/mol. Its IUPAC name is 15-(azidomethyl)triacontanedioic acid.

Molecular Properties

Compound Name15-(azidomethyl)triacontanedioic acid
PubChem CID172687977
Molecular FormulaC31H59N3O4
Molecular Weight537.83 g/mol
Exact Mass537.45
IUPAC Name15-(azidomethyl)triacontanedioic acid
SMILES[N-]=[N+]=NCC(CCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C31H59N3O4/c32-34-33-28-29(25-21-17-13-9-5-3-7-11-15-19-23-27-31(37)38)24-20-16-12-8-4-1-2-6-10-14-18-22-26-30(35)36/h29H,1-28H2,(H,35,36)(H,37,38)
InChIKeyBHEPMQVJZLADLO-UHFFFAOYSA-N
XLogP10.61
TPSA123.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

9-azidononanoic acid
CID 15230549
9-aminononanoic acid;9-azidononanoic acid
CID 159969853
9-azidononanoic acid;9-bromononanoic acid
CID 160878363
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
(9R)-9-hydroxyundec-10-enoic acid
CID 24874221
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
(9S)-9-hydroxyundec-10-enoic acid
CID 73242170
azane;7-ethyloctadecanedioic acid
CID 173365453
6-azido-7-iodoheptanoic acid
CID 91483379
6-ethylnonanoic acid
CID 19689071
heptadecanedioic acid
CID 3083765

Frequently Asked Questions

What is the IUPAC name of 15-(azidomethyl)triacontanedioic acid?
The IUPAC name of 15-(azidomethyl)triacontanedioic acid (CID 172687977) is 15-(azidomethyl)triacontanedioic acid.
What is the SMILES notation for 15-(azidomethyl)triacontanedioic acid?
The canonical SMILES for 15-(azidomethyl)triacontanedioic acid is [N-]=[N+]=NCC(CCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 15-(azidomethyl)triacontanedioic acid?
The InChIKey is BHEPMQVJZLADLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59N3O4/c32-34-33-28-29(25-21-17-13-9-5-3-7-11-15-19-23-27-31(37)38)24-20-16-12-8-4-1-2-6-10-14-18-22-26-30(35)36/h29H,1-28H2,(H,35,36)(H,37,38).
What are the key properties of 15-(azidomethyl)triacontanedioic acid?
15-(azidomethyl)triacontanedioic acid has a molecular weight of 537.83 g/mol, XLogP of 10.61, 31 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(azidomethyl)triacontanedioic acid is sourced from PubChem (CID 172687977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).