(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

C30H51NS — CID 143849763

IUPAC(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
SMILESCC(C)=C/C=C(\C)NC(C)CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H51NS/c1-24(2)13-10-14-26(5)15-11-16-27(6)17-12-18-28(7)21-22-32-23-30(9)31-29(8)20-19-25(3)4/h13,15,17,19-21,30-31H,10-12,14,16,18,22-23H2,1-9H3/b26-15+,27-17+,28-21+,29-20+
InChIKeyXQGBOIVIKSCNBJ-OCYXFFSVSA-N
MW457.81 g/mol
LogP9.71
Rot. Bonds16

About (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

(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 (PubChem CID 143849763) has the molecular formula C30H51NS and a molecular weight of 457.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143849763
Molecular FormulaC30H51NS
Molecular Weight457.81 g/mol
Exact Mass457.37
IUPAC Name(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
SMILESCC(C)=C/C=C(\C)NC(C)CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H51NS/c1-24(2)13-10-14-26(5)15-11-16-27(6)17-12-18-28(7)21-22-32-23-30(9)31-29(8)20-19-25(3)4/h13,15,17,19-21,30-31H,10-12,14,16,18,22-23H2,1-9H3/b26-15+,27-17+,28-21+,29-20+
InChIKeyXQGBOIVIKSCNBJ-OCYXFFSVSA-N
XLogP9.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.81
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

3-acetamido-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]propanamide
CID 134568411
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
2-formamido-N'-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]pentanediamide
CID 143996658
(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
2-(oxaldehydoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 134568509
methyl (2R)-2-acetamido-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propanoate
CID 54096848
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
N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)propan-2-yl]acetamide
CID 90697724
(2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 46926172
(2R)-2-[(5-amino-4-methyl-5-oxopentanoyl)amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 130368694
(2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene
CID 144519189

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=C/C=C(\C)NC(C)CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (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?
The InChIKey is XQGBOIVIKSCNBJ-OCYXFFSVSA-N. The full InChI is InChI=1S/C30H51NS/c1-24(2)13-10-14-26(5)15-11-16-27(6)17-12-18-28(7)21-22-32-23-30(9)31-29(8)20-19-25(3)4/h13,15,17,19-21,30-31H,10-12,14,16,18,22-23H2,1-9H3/b26-15+,27-17+,28-21+,29-20+.
What are the key properties of (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?
(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 has a molecular weight of 457.81 g/mol, XLogP of 9.71, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143849763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).