N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide

C31H62N2O2 — CID 71348515

IUPACN,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)N(C)CCCC)C(=O)N(C)CCCC
InChIInChI=1S/C31H62N2O2/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(30(34)32(4)27-10-7-2)31(35)33(5)28-11-8-3/h29H,6-28H2,1-5H3
InChIKeyAJZBKHGNRVAPMZ-UHFFFAOYSA-N
MW494.85 g/mol
LogP8.77
Rot. Bonds25

About N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide

N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide (PubChem CID 71348515) has the molecular formula C31H62N2O2 and a molecular weight of 494.85 g/mol. Its IUPAC name is N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide.

Molecular Properties

Compound NameN,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide
PubChem CID71348515
Molecular FormulaC31H62N2O2
Molecular Weight494.85 g/mol
Exact Mass494.48
IUPAC NameN,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide
SMILESCCCCCCCCCCCCCCCCCCC(C(=O)N(C)CCCC)C(=O)N(C)CCCC
InChIInChI=1S/C31H62N2O2/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(30(34)32(4)27-10-7-2)31(35)33(5)28-11-8-3/h29H,6-28H2,1-5H3
InChIKeyAJZBKHGNRVAPMZ-UHFFFAOYSA-N
XLogP8.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-dibutyl-N,N'-dimethyl-2-tetradecylpropanediamide
CID 14944519
1-N,10-N-diheptyl-1-N,10-N-dimethyldecane-1,1,10,10-tetracarboxamide
CID 142691443
2-amino-N-butyl-N-methylheptanamide;hydrochloride
CID 140973823
2-hexyl-N-[8-[8-[2-hexyldecanoyl(methyl)amino]octyl-methylamino]octyl]-N-methyldecanamide
CID 168943795
N-butyl-N,2-dimethylpropanamide
CID 21413636
(2S)-2-amino-N-butyl-N-methylhexanamide
CID 103830866
2-octylpropanedioic acid
CID 12972
2-nonacosylpropanedioic acid
CID 19851286
2-icosylpropanedioic acid
CID 11582738
N,N'-diheptyl-2-methoxy-N,N'-dimethylpropanediamide
CID 614798
N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide
CID 87219265
N-butyl-N-methylcarbamate
CID 23071400

Frequently Asked Questions

What is the IUPAC name of N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide?
The IUPAC name of N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide (CID 71348515) is N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide.
What is the SMILES notation for N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide?
The canonical SMILES for N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide is CCCCCCCCCCCCCCCCCCC(C(=O)N(C)CCCC)C(=O)N(C)CCCC.
What is the InChIKey of N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide?
The InChIKey is AJZBKHGNRVAPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N2O2/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29(30(34)32(4)27-10-7-2)31(35)33(5)28-11-8-3/h29H,6-28H2,1-5H3.
What are the key properties of N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide?
N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide has a molecular weight of 494.85 g/mol, XLogP of 8.77, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibutyl-N,N'-dimethyl-2-octadecylpropanediamide is sourced from PubChem (CID 71348515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).