N'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine

C18H34N2S — CID 144977030

IUPACN'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine
SMILESC=C/C=C(\C=C)CSCCCNCCCN(C)CCCC
InChIInChI=1S/C18H34N2S/c1-5-8-14-20(4)15-9-12-19-13-10-16-21-17-18(7-3)11-6-2/h6-7,11,19H,2-3,5,8-10,12-17H2,1,4H3/b18-11+
InChIKeyDSKZDXLMYLAHCQ-WOJGMQOQSA-N
MW310.55 g/mol
LogP4.12
Rot. Bonds15

About N'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine

N'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine (PubChem CID 144977030) has the molecular formula C18H34N2S and a molecular weight of 310.55 g/mol. Its IUPAC name is N'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine
PubChem CID144977030
Molecular FormulaC18H34N2S
Molecular Weight310.55 g/mol
Exact Mass310.24
IUPAC NameN'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine
SMILESC=C/C=C(\C=C)CSCCCNCCCN(C)CCCC
InChIInChI=1S/C18H34N2S/c1-5-8-14-20(4)15-9-12-19-13-10-16-21-17-18(7-3)11-6-2/h6-7,11,19H,2-3,5,8-10,12-17H2,1,4H3/b18-11+
InChIKeyDSKZDXLMYLAHCQ-WOJGMQOQSA-N
XLogP4.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.12
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'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine (CID 144977030) is N'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine is C=C/C=C(\C=C)CSCCCNCCCN(C)CCCC.
What is the InChIKey of N'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine?
The InChIKey is DSKZDXLMYLAHCQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C18H34N2S/c1-5-8-14-20(4)15-9-12-19-13-10-16-21-17-18(7-3)11-6-2/h6-7,11,19H,2-3,5,8-10,12-17H2,1,4H3/b18-11+.
What are the key properties of N'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine?
N'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine has a molecular weight of 310.55 g/mol, XLogP of 4.12, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-[3-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylpropyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 144977030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).