2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine

C15H40N8S7 — CID 155014526

IUPAC2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine
SMILESCNC(N)SCC(CSCC(CSC(N)N)SCCSC(N)N)SCCSC(N)N
InChIInChI=1S/C15H40N8S7/c1-23-15(22)30-9-11(26-3-5-28-13(18)19)7-24-6-10(8-29-14(20)21)25-2-4-27-12(16)17/h10-15,23H,2-9,16-22H2,1H3
InChIKeyWBXKCKZPMZWPSU-UHFFFAOYSA-N
MW557.01 g/mol
LogP-0.08
Rot. Bonds21

About 2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine

2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine (PubChem CID 155014526) has the molecular formula C15H40N8S7 and a molecular weight of 557.01 g/mol. Its IUPAC name is 2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine.

Molecular Properties

Compound Name2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine
PubChem CID155014526
Molecular FormulaC15H40N8S7
Molecular Weight557.01 g/mol
Exact Mass556.14
IUPAC Name2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine
SMILESCNC(N)SCC(CSCC(CSC(N)N)SCCSC(N)N)SCCSC(N)N
InChIInChI=1S/C15H40N8S7/c1-23-15(22)30-9-11(26-3-5-28-13(18)19)7-24-6-10(8-29-14(20)21)25-2-4-27-12(16)17/h10-15,23H,2-9,16-22H2,1H3
InChIKeyWBXKCKZPMZWPSU-UHFFFAOYSA-N
XLogP-0.08
TPSA194.17 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 5-0.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine?
The IUPAC name of 2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine (CID 155014526) is 2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine.
What is the SMILES notation for 2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine?
The canonical SMILES for 2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine is CNC(N)SCC(CSCC(CSC(N)N)SCCSC(N)N)SCCSC(N)N.
What is the InChIKey of 2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine?
The InChIKey is WBXKCKZPMZWPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H40N8S7/c1-23-15(22)30-9-11(26-3-5-28-13(18)19)7-24-6-10(8-29-14(20)21)25-2-4-27-12(16)17/h10-15,23H,2-9,16-22H2,1H3.
What are the key properties of 2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine?
2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine has a molecular weight of 557.01 g/mol, XLogP of -0.08, 21 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[amino(methylamino)methyl]sulfanyl-2-[2-(diaminomethylsulfanyl)ethylsulfanyl]propyl]sulfanyl-3-(diaminomethylsulfanyl)propan-2-yl]sulfanylethylsulfanylmethanediamine is sourced from PubChem (CID 155014526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).