sodium;heptane-1,2-diamine;hydride;propanoic acid

C13H31N2NaO4 — CID 175479075

IUPACsodium;heptane-1,2-diamine;hydride;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.CCCCCC(N)CN.[H-].[Na+]
InChIInChI=1S/C7H18N2.2C3H6O2.Na.H/c1-2-3-4-5-7(9)6-8;2*1-2-3(4)5;;/h7H,2-6,8-9H2,1H3;2*2H2,1H3,(H,4,5);;/q;;;+1;-1
InChIKeyTWNMNFFETIQCGP-UHFFFAOYSA-N
MW302.39 g/mol
LogP-1.07
Rot. Bonds7

About sodium;heptane-1,2-diamine;hydride;propanoic acid

sodium;heptane-1,2-diamine;hydride;propanoic acid (PubChem CID 175479075) has the molecular formula C13H31N2NaO4 and a molecular weight of 302.39 g/mol. Its IUPAC name is sodium;heptane-1,2-diamine;hydride;propanoic acid.

Molecular Properties

Compound Namesodium;heptane-1,2-diamine;hydride;propanoic acid
PubChem CID175479075
Molecular FormulaC13H31N2NaO4
Molecular Weight302.39 g/mol
Exact Mass302.22
IUPAC Namesodium;heptane-1,2-diamine;hydride;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.CCCCCC(N)CN.[H-].[Na+]
InChIInChI=1S/C7H18N2.2C3H6O2.Na.H/c1-2-3-4-5-7(9)6-8;2*1-2-3(4)5;;/h7H,2-6,8-9H2,1H3;2*2H2,1H3,(H,4,5);;/q;;;+1;-1
InChIKeyTWNMNFFETIQCGP-UHFFFAOYSA-N
XLogP-1.07
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium;heptane-1,2-diamine;hydride;propanoic acid 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

propanoic acid;tetradecan-2-amine
CID 173174901
(2R)-decane-1,2-diamine
CID 102595281
decane-1,2-diamine
CID 517618
sodium;3-aminohenicosanoic acid;hydride
CID 175144455
1,1-diaminourea;dodecane;undecane-1,2-diamine
CID 174889744
3-aminononanoic acid
CID 2832746
dodecane-1,2-diamine;dodecane-1,12-diamine
CID 88743619
acetic acid;heptatriacontan-19-amine
CID 173373447
9-aminopentadecanoic acid
CID 87304604
4-aminoicosanoic acid
CID 57269724
4-aminooctadecanoic acid
CID 154390224
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444

Frequently Asked Questions

What is the IUPAC name of sodium;heptane-1,2-diamine;hydride;propanoic acid?
The IUPAC name of sodium;heptane-1,2-diamine;hydride;propanoic acid (CID 175479075) is sodium;heptane-1,2-diamine;hydride;propanoic acid.
What is the SMILES notation for sodium;heptane-1,2-diamine;hydride;propanoic acid?
The canonical SMILES for sodium;heptane-1,2-diamine;hydride;propanoic acid is CCC(=O)O.CCC(=O)O.CCCCCC(N)CN.[H-].[Na+].
What is the InChIKey of sodium;heptane-1,2-diamine;hydride;propanoic acid?
The InChIKey is TWNMNFFETIQCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2.2C3H6O2.Na.H/c1-2-3-4-5-7(9)6-8;2*1-2-3(4)5;;/h7H,2-6,8-9H2,1H3;2*2H2,1H3,(H,4,5);;/q;;;+1;-1.
What are the key properties of sodium;heptane-1,2-diamine;hydride;propanoic acid?
sodium;heptane-1,2-diamine;hydride;propanoic acid has a molecular weight of 302.39 g/mol, XLogP of -1.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;heptane-1,2-diamine;hydride;propanoic acid is sourced from PubChem (CID 175479075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).