4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine

C61H124N2 — CID 88890385

IUPAC4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine
SMILESC=C(CCCN(C)C)NCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C61H124N2/c1-7-10-13-16-19-22-23-24-25-26-27-28-30-33-38-44-54-61(56-47-41-48-57-62-59(4)50-49-58-63(5)6)55-46-40-35-34-39-45-53-60(51-42-36-31-21-18-15-12-9-3)52-43-37-32-29-20-17-14-11-8-2/h60-62H,4,7-58H2,1-3,5-6H3
InChIKeyBKGGENHOFSOYID-UHFFFAOYSA-N
MW885.68 g/mol
LogP21.45
Rot. Bonds56

About 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine

4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine (PubChem CID 88890385) has the molecular formula C61H124N2 and a molecular weight of 885.68 g/mol. Its IUPAC name is 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine.

Molecular Properties

Compound Name4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine
PubChem CID88890385
Molecular FormulaC61H124N2
Molecular Weight885.68 g/mol
Exact Mass884.98
IUPAC Name4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine
SMILESC=C(CCCN(C)C)NCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C61H124N2/c1-7-10-13-16-19-22-23-24-25-26-27-28-30-33-38-44-54-61(56-47-41-48-57-62-59(4)50-49-58-63(5)6)55-46-40-35-34-39-45-53-60(51-42-36-31-21-18-15-12-9-3)52-43-37-32-29-20-17-14-11-8-2/h60-62H,4,7-58H2,1-3,5-6H3
InChIKeyBKGGENHOFSOYID-UHFFFAOYSA-N
XLogP21.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds56
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.68
LogP ≤ 521.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine with MolForge

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Related Compounds

N-(3-fluorobut-3-enyl)-4,4,7,8-tetramethylnon-1-en-2-amine
CID 126559121
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CID 135244663
2-fluoro-2-methyl-N-[4-[(1S,4S)-4-methylcycloheptyl]but-1-en-2-yl]propan-1-amine
CID 156099681
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CID 169881078
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CID 174252655
(E)-9-N-(9-amino-2-fluoro-3-methylnonyl)-7,10-dimethyl-1-N-propan-2-ylundec-8-ene-1,9-diamine
CID 156802548
(3R,5R)-3-[(2S)-butan-2-yl]-N-ethyl-5-methylhept-1-en-2-amine
CID 87112833
3-butyl-N-methyloct-1-en-2-amine
CID 88271295
4-prop-2-enyl-N-(4-prop-2-enyloctadecyl)octadecan-1-amine
CID 88520711
(4S)-2-methylidene-4-(2-methylpentyl)pyrrolidine
CID 89146567
3-ethyl-2-N-(4-methyl-3-tetradecan-2-ylhexadec-1-en-2-yl)-4-N-propan-2-ylpentane-2,4-diamine
CID 89152555
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Frequently Asked Questions

What is the IUPAC name of 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine?
The IUPAC name of 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine (CID 88890385) is 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine.
What is the SMILES notation for 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine?
The canonical SMILES for 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine is C=C(CCCN(C)C)NCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCC(CCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine?
The InChIKey is BKGGENHOFSOYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H124N2/c1-7-10-13-16-19-22-23-24-25-26-27-28-30-33-38-44-54-61(56-47-41-48-57-62-59(4)50-49-58-63(5)6)55-46-40-35-34-39-45-53-60(51-42-36-31-21-18-15-12-9-3)52-43-37-32-29-20-17-14-11-8-2/h60-62H,4,7-58H2,1-3,5-6H3.
What are the key properties of 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine?
4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine has a molecular weight of 885.68 g/mol, XLogP of 21.45, 56 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(15-decyl-6-octadecylhexacosyl)-1-N,1-N-dimethylpent-4-ene-1,4-diamine is sourced from PubChem (CID 88890385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).