2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid

C25H42N2O2S — CID 58167730

IUPAC2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(/N=C(\C)N)C(=O)O
InChIInChI=1S/C25H42N2O2S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)27-23(6)26/h10,12,14,16,24H,7-9,11,13,15,17-18H2,1-6H3,(H2,26,27)(H,28,29)/b20-12+,21-14+,22-16+
InChIKeyHIQQEJIXAHXSKW-VOLDSXALSA-N
MW434.69 g/mol
LogP6.70
Rot. Bonds15

About 2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid

2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid (PubChem CID 58167730) has the molecular formula C25H42N2O2S and a molecular weight of 434.69 g/mol. Its IUPAC name is 2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
PubChem CID58167730
Molecular FormulaC25H42N2O2S
Molecular Weight434.69 g/mol
Exact Mass434.30
IUPAC Name2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(/N=C(\C)N)C(=O)O
InChIInChI=1S/C25H42N2O2S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)27-23(6)26/h10,12,14,16,24H,7-9,11,13,15,17-18H2,1-6H3,(H2,26,27)(H,28,29)/b20-12+,21-14+,22-16+
InChIKeyHIQQEJIXAHXSKW-VOLDSXALSA-N
XLogP6.70
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid
CID 76691913
2-[[[carboxymethyl(methyl)amino]-(cyanoamino)methylidene]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 135232015
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345
(2R)-2-[(4-amino-4-oxobut-2-enoyl)amino]-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoic acid
CID 91336085
(2R)-2-[(5-amino-4-methyl-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368694
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
(2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 46926172
2-(aminomethylideneamino)-3-(2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenylsulfanyl)propanoic acid
CID 173475322
(2R)-2-[(2-acetamido-5-amino-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 46208368
2-[[(1R)-1-carboxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]amino]-4-oxobutanoic acid
CID 153323969
methyl (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoate
CID 54096848

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?
The IUPAC name of 2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid (CID 58167730) is 2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSCC(/N=C(\C)N)C(=O)O.
What is the InChIKey of 2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?
The InChIKey is HIQQEJIXAHXSKW-VOLDSXALSA-N. The full InChI is InChI=1S/C25H42N2O2S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)27-23(6)26/h10,12,14,16,24H,7-9,11,13,15,17-18H2,1-6H3,(H2,26,27)(H,28,29)/b20-12+,21-14+,22-16+.
What are the key properties of 2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid?
2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid has a molecular weight of 434.69 g/mol, XLogP of 6.70, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethylideneamino)-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid is sourced from PubChem (CID 58167730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).