N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid)

C12H32N6O4S2 — CID 118499019

IUPACN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid)
SMILESNC(CS)C(=O)O.NC(CS)C(=O)O.NCCNCCNCCN
InChIInChI=1S/C6H18N4.2C3H7NO2S/c7-1-3-9-5-6-10-4-2-8;2*4-2(1-7)3(5)6/h9-10H,1-8H2;2*2,7H,1,4H2,(H,5,6)
InChIKeyCIFXFBBNXVYSKG-UHFFFAOYSA-N
MW388.56 g/mol
LogP-3.26
Rot. Bonds11

About N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid)

N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid) (PubChem CID 118499019) has the molecular formula C12H32N6O4S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid).

Molecular Properties

Compound NameN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid)
PubChem CID118499019
Molecular FormulaC12H32N6O4S2
Molecular Weight388.56 g/mol
Exact Mass388.19
IUPAC NameN'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid)
SMILESNC(CS)C(=O)O.NC(CS)C(=O)O.NCCNCCNCCN
InChIInChI=1S/C6H18N4.2C3H7NO2S/c7-1-3-9-5-6-10-4-2-8;2*4-2(1-7)3(5)6/h9-10H,1-8H2;2*2,7H,1,4H2,(H,5,6)
InChIKeyCIFXFBBNXVYSKG-UHFFFAOYSA-N
XLogP-3.26
TPSA202.74 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 5-3.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic 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

(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
CID 87623250
CID 87623250
(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099
(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87256813
sodium;2-amino-3-sulfanylpropanoic acid;hydride
CID 173209935
zinc;(2R)-2-amino-3-sulfanylpropanoic acid;oxygen(2-)
CID 157249919
(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride
CID 87203931

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid)?
The IUPAC name of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid) (CID 118499019) is N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid).
What is the SMILES notation for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid)?
The canonical SMILES for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid) is NC(CS)C(=O)O.NC(CS)C(=O)O.NCCNCCNCCN.
What is the InChIKey of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid)?
The InChIKey is CIFXFBBNXVYSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H18N4.2C3H7NO2S/c7-1-3-9-5-6-10-4-2-8;2*4-2(1-7)3(5)6/h9-10H,1-8H2;2*2,7H,1,4H2,(H,5,6).
What are the key properties of N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid)?
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid) has a molecular weight of 388.56 g/mol, XLogP of -3.26, 11 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;bis(2-amino-3-sulfanylpropanoic acid) is sourced from PubChem (CID 118499019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).