heptanedioic acid;hexane-1,6-diamine

C13H28N2O4 — CID 174639050

IUPACheptanedioic acid;hexane-1,6-diamine
SMILESNCCCCCCN.O=C(O)CCCCCC(=O)O
InChIInChI=1S/C7H12O4.C6H16N2/c8-6(9)4-2-1-3-5-7(10)11;7-5-3-1-2-4-6-8/h1-5H2,(H,8,9)(H,10,11);1-8H2
InChIKeyWRMVKLMATZRVKW-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.57
Rot. Bonds11

About heptanedioic acid;hexane-1,6-diamine

heptanedioic acid;hexane-1,6-diamine (PubChem CID 174639050) has the molecular formula C13H28N2O4 and a molecular weight of 276.38 g/mol. Its IUPAC name is heptanedioic acid;hexane-1,6-diamine.

Molecular Properties

Compound Nameheptanedioic acid;hexane-1,6-diamine
PubChem CID174639050
Molecular FormulaC13H28N2O4
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Nameheptanedioic acid;hexane-1,6-diamine
SMILESNCCCCCCN.O=C(O)CCCCCC(=O)O
InChIInChI=1S/C7H12O4.C6H16N2/c8-6(9)4-2-1-3-5-7(10)11;7-5-3-1-2-4-6-8/h1-5H2,(H,8,9)(H,10,11);1-8H2
InChIKeyWRMVKLMATZRVKW-UHFFFAOYSA-N
XLogP1.57
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonanedioic acid;tridecane-1,13-diamine
CID 21330241
6-aminohexanoic acid;zinc
CID 175049463
12-aminododecanoic acid;hydrochloride
CID 12651573
azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid
CID 173314981
6-aminohexanoic acid;3-aminopropanoic acid
CID 87186200
11-aminoundecanoic acid;ethane
CID 144914161
acetylene;6-aminohexanoic acid
CID 143110448
12-aminododecanoic acid;carbamic acid
CID 157488032
6-aminohexanoic acid;ethane;molecular hydrogen
CID 143775887
alumane;6-aminohexanoic acid;zirconium;hydrochloride
CID 173334193
12-amino-7-oxododecanoic acid
CID 4206597
hexadecanoic acid;pentan-1-amine
CID 161401164

Frequently Asked Questions

What is the IUPAC name of heptanedioic acid;hexane-1,6-diamine?
The IUPAC name of heptanedioic acid;hexane-1,6-diamine (CID 174639050) is heptanedioic acid;hexane-1,6-diamine.
What is the SMILES notation for heptanedioic acid;hexane-1,6-diamine?
The canonical SMILES for heptanedioic acid;hexane-1,6-diamine is NCCCCCCN.O=C(O)CCCCCC(=O)O.
What is the InChIKey of heptanedioic acid;hexane-1,6-diamine?
The InChIKey is WRMVKLMATZRVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C6H16N2/c8-6(9)4-2-1-3-5-7(10)11;7-5-3-1-2-4-6-8/h1-5H2,(H,8,9)(H,10,11);1-8H2.
What are the key properties of heptanedioic acid;hexane-1,6-diamine?
heptanedioic acid;hexane-1,6-diamine has a molecular weight of 276.38 g/mol, XLogP of 1.57, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptanedioic acid;hexane-1,6-diamine is sourced from PubChem (CID 174639050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).