N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine

C13H26N2S — CID 89209288

IUPACN'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine
SMILESCC/C(=C\C=C(/C)SC)NCCCCCN
InChIInChI=1S/C13H26N2S/c1-4-13(9-8-12(2)16-3)15-11-7-5-6-10-14/h8-9,15H,4-7,10-11,14H2,1-3H3/b12-8+,13-9+
InChIKeyMXUNXWKRQCTQRQ-QHKWOANTSA-N
MW242.43 g/mol
LogP3.27
Rot. Bonds9

About N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine

N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine (PubChem CID 89209288) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine
PubChem CID89209288
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC NameN'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine
SMILESCC/C(=C\C=C(/C)SC)NCCCCCN
InChIInChI=1S/C13H26N2S/c1-4-13(9-8-12(2)16-3)15-11-7-5-6-10-14/h8-9,15H,4-7,10-11,14H2,1-3H3/b12-8+,13-9+
InChIKeyMXUNXWKRQCTQRQ-QHKWOANTSA-N
XLogP3.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine?
The IUPAC name of N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine (CID 89209288) is N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine.
What is the SMILES notation for N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine?
The canonical SMILES for N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine is CC/C(=C\C=C(/C)SC)NCCCCCN.
What is the InChIKey of N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine?
The InChIKey is MXUNXWKRQCTQRQ-QHKWOANTSA-N. The full InChI is InChI=1S/C13H26N2S/c1-4-13(9-8-12(2)16-3)15-11-7-5-6-10-14/h8-9,15H,4-7,10-11,14H2,1-3H3/b12-8+,13-9+.
What are the key properties of N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine?
N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine has a molecular weight of 242.43 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E,5E)-6-methylsulfanylhepta-3,5-dien-3-yl]pentane-1,5-diamine is sourced from PubChem (CID 89209288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).