2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine

C8H22N4S2 — CID 121000013

IUPAC2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine
SMILESNCC(CN)CSSCC(CN)CN
InChIInChI=1S/C8H22N4S2/c9-1-7(2-10)5-13-14-6-8(3-11)4-12/h7-8H,1-6,9-12H2
InChIKeyOGESFRDGOCOPRP-UHFFFAOYSA-N
MW238.43 g/mol
LogP-0.56
Rot. Bonds9

About 2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine

2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine (PubChem CID 121000013) has the molecular formula C8H22N4S2 and a molecular weight of 238.43 g/mol. Its IUPAC name is 2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine
PubChem CID121000013
Molecular FormulaC8H22N4S2
Molecular Weight238.43 g/mol
Exact Mass238.13
IUPAC Name2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine
SMILESNCC(CN)CSSCC(CN)CN
InChIInChI=1S/C8H22N4S2/c9-1-7(2-10)5-13-14-6-8(3-11)4-12/h7-8H,1-6,9-12H2
InChIKeyOGESFRDGOCOPRP-UHFFFAOYSA-N
XLogP-0.56
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.43
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine?
The IUPAC name of 2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine (CID 121000013) is 2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine.
What is the SMILES notation for 2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine?
The canonical SMILES for 2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine is NCC(CN)CSSCC(CN)CN.
What is the InChIKey of 2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine?
The InChIKey is OGESFRDGOCOPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H22N4S2/c9-1-7(2-10)5-13-14-6-8(3-11)4-12/h7-8H,1-6,9-12H2.
What are the key properties of 2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine?
2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine has a molecular weight of 238.43 g/mol, XLogP of -0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-amino-2-(aminomethyl)propyl]disulfanyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 121000013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).