N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal

C40H87N3O4S — CID 171634572

IUPACN',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal
SMILESCC.CC.CCCCCCCCC(C=O)CC.CCCCCCCCCCCCOC(=O)CCSCCC(N)C=O.CN(C)CCCN
InChIInChI=1S/C19H37NO3S.C12H24O.C5H14N2.2C2H6/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)13-16-24-15-12-18(20)17-21;1-3-5-6-7-8-9-10-12(4-2)11-13;1-7(2)5-3-4-6;2*1-2/h17-18H,2-16,20H2,1H3;11-12H,3-10H2,1-2H3;3-6H2,1-2H3;2*1-2H3
InChIKeyQYBBAQJRYVKEOE-UHFFFAOYSA-N
MW706.22 g/mol
LogP10.40
Rot. Bonds30

About N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal

N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal (PubChem CID 171634572) has the molecular formula C40H87N3O4S and a molecular weight of 706.22 g/mol. Its IUPAC name is N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal.

Molecular Properties

Compound NameN',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal
PubChem CID171634572
Molecular FormulaC40H87N3O4S
Molecular Weight706.22 g/mol
Exact Mass705.64
IUPAC NameN',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal
SMILESCC.CC.CCCCCCCCC(C=O)CC.CCCCCCCCCCCCOC(=O)CCSCCC(N)C=O.CN(C)CCCN
InChIInChI=1S/C19H37NO3S.C12H24O.C5H14N2.2C2H6/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)13-16-24-15-12-18(20)17-21;1-3-5-6-7-8-9-10-12(4-2)11-13;1-7(2)5-3-4-6;2*1-2/h17-18H,2-16,20H2,1H3;11-12H,3-10H2,1-2H3;3-6H2,1-2H3;2*1-2H3
InChIKeyQYBBAQJRYVKEOE-UHFFFAOYSA-N
XLogP10.40
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.22
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 3-[4-[2-(dimethylamino)ethyl-methylamino]-3-(2-octyldodecanoylamino)-4-oxobutyl]sulfanylpropanoate
CID 171634402
CID 173301944
CID 173301944
dodecyl 3-(dimethylamino)propanoate
CID 11483031
2-[bis[2-(3-dodecylsulfanylpropanoyloxy)ethyl]amino]ethyl 3-dodecylsulfanylpropanoate
CID 58939640
hexyl 6,11-diaminoundecanoate
CID 175415498
3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
butyl 3-decylsulfanylpropanoate
CID 170856947
butyl 4-(dimethylamino)butanoate
CID 89434908
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal?
The IUPAC name of N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal (CID 171634572) is N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal.
What is the SMILES notation for N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal?
The canonical SMILES for N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal is CC.CC.CCCCCCCCC(C=O)CC.CCCCCCCCCCCCOC(=O)CCSCCC(N)C=O.CN(C)CCCN.
What is the InChIKey of N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal?
The InChIKey is QYBBAQJRYVKEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO3S.C12H24O.C5H14N2.2C2H6/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)13-16-24-15-12-18(20)17-21;1-3-5-6-7-8-9-10-12(4-2)11-13;1-7(2)5-3-4-6;2*1-2/h17-18H,2-16,20H2,1H3;11-12H,3-10H2,1-2H3;3-6H2,1-2H3;2*1-2H3.
What are the key properties of N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal?
N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal has a molecular weight of 706.22 g/mol, XLogP of 10.40, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethylpropane-1,3-diamine;dodecyl 3-(3-amino-4-oxobutyl)sulfanylpropanoate;ethane;2-ethyldecanal is sourced from PubChem (CID 171634572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).