N'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine

C24H44N2S — CID 144977070

IUPACN'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine
SMILESC=C/C=C(\C=C)CSCCCNCCCN(CC1CCCC1)C(C)C(C)C
InChIInChI=1S/C24H44N2S/c1-6-12-23(7-2)20-27-18-11-16-25-15-10-17-26(22(5)21(3)4)19-24-13-8-9-14-24/h6-7,12,21-22,24-25H,1-2,8-11,13-20H2,3-5H3/b23-12+
InChIKeyJMTLXSOVURPZNM-FSJBWODESA-N
MW392.70 g/mol
LogP5.92
Rot. Bonds16

About N'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine

N'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine (PubChem CID 144977070) has the molecular formula C24H44N2S and a molecular weight of 392.70 g/mol. Its IUPAC name is N'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine
PubChem CID144977070
Molecular FormulaC24H44N2S
Molecular Weight392.70 g/mol
Exact Mass392.32
IUPAC NameN'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine
SMILESC=C/C=C(\C=C)CSCCCNCCCN(CC1CCCC1)C(C)C(C)C
InChIInChI=1S/C24H44N2S/c1-6-12-23(7-2)20-27-18-11-16-25-15-10-17-26(22(5)21(3)4)19-24-13-8-9-14-24/h6-7,12,21-22,24-25H,1-2,8-11,13-20H2,3-5H3/b23-12+
InChIKeyJMTLXSOVURPZNM-FSJBWODESA-N
XLogP5.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.70
LogP ≤ 55.92
H-Bond Donors ≤ 51
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'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine?
The IUPAC name of N'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine (CID 144977070) is N'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine is C=C/C=C(\C=C)CSCCCNCCCN(CC1CCCC1)C(C)C(C)C.
What is the InChIKey of N'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine?
The InChIKey is JMTLXSOVURPZNM-FSJBWODESA-N. The full InChI is InChI=1S/C24H44N2S/c1-6-12-23(7-2)20-27-18-11-16-25-15-10-17-26(22(5)21(3)4)19-24-13-8-9-14-24/h6-7,12,21-22,24-25H,1-2,8-11,13-20H2,3-5H3/b23-12+.
What are the key properties of N'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine?
N'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine has a molecular weight of 392.70 g/mol, XLogP of 5.92, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclopentylmethyl)-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-(3-methylbutan-2-yl)propane-1,3-diamine is sourced from PubChem (CID 144977070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).