3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine

C25H44N2S — CID 146359007

IUPAC3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine
SMILESC=CNC(CC)C(=C)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H44N2S/c1-9-25(26-10-2)24(8)27-23(7)19-28-18-17-22(6)16-12-15-21(5)14-11-13-20(3)4/h10,13,15,17,23,25-27H,2,8-9,11-12,14,16,18-19H2,1,3-7H3/b21-15+,22-17+
InChIKeyYRSGRJPXMWQHHT-NDDVQLSCSA-N
MW404.71 g/mol
LogP7.14
Rot. Bonds16

About 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine

3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine (PubChem CID 146359007) has the molecular formula C25H44N2S and a molecular weight of 404.71 g/mol. Its IUPAC name is 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine.

Molecular Properties

Compound Name3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine
PubChem CID146359007
Molecular FormulaC25H44N2S
Molecular Weight404.71 g/mol
Exact Mass404.32
IUPAC Name3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine
SMILESC=CNC(CC)C(=C)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H44N2S/c1-9-25(26-10-2)24(8)27-23(7)19-28-18-17-22(6)16-12-15-21(5)14-11-13-20(3)4/h10,13,15,17,23,25-27H,2,8-9,11-12,14,16,18-19H2,1,3-7H3/b21-15+,22-17+
InChIKeyYRSGRJPXMWQHHT-NDDVQLSCSA-N
XLogP7.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine with MolForge

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Related Compounds

3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hept-1-ene-2,3-diamine
CID 134568521
(2E)-5-methyl-N-[1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropan-2-yl]hexa-2,4-dien-2-amine
CID 143849763
3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide
CID 134568411
2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide
CID 143996658
(2R)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173099347
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
2-formamido-3-methyl-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]butanamide
CID 134568437
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide
CID 90697724
4-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]pent-4-enoic acid
CID 88943883
2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 173050794

Frequently Asked Questions

What is the IUPAC name of 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine?
The IUPAC name of 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine (CID 146359007) is 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine.
What is the SMILES notation for 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine?
The canonical SMILES for 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine is C=CNC(CC)C(=C)NC(C)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine?
The InChIKey is YRSGRJPXMWQHHT-NDDVQLSCSA-N. The full InChI is InChI=1S/C25H44N2S/c1-9-25(26-10-2)24(8)27-23(7)19-28-18-17-22(6)16-12-15-21(5)14-11-13-20(3)4/h10,13,15,17,23,25-27H,2,8-9,11-12,14,16,18-19H2,1,3-7H3/b21-15+,22-17+.
What are the key properties of 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine?
3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine has a molecular weight of 404.71 g/mol, XLogP of 7.14, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethenyl-2-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pent-1-ene-2,3-diamine is sourced from PubChem (CID 146359007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).