N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide

C27H54N2O2 — CID 87219265

IUPACN-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide
SMILESCCCCCCCCN(C)C(=O)C(C)C(=O)N(CCCCCC)CCCCCCCC
InChIInChI=1S/C27H54N2O2/c1-6-9-12-15-17-19-22-28(5)26(30)25(4)27(31)29(23-20-14-11-8-3)24-21-18-16-13-10-7-2/h25H,6-24H2,1-5H3
InChIKeyTXNXQRFAQHCIEF-UHFFFAOYSA-N
MW438.74 g/mol
LogP7.21
Rot. Bonds21

About N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide

N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide (PubChem CID 87219265) has the molecular formula C27H54N2O2 and a molecular weight of 438.74 g/mol. Its IUPAC name is N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide.

Molecular Properties

Compound NameN-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide
PubChem CID87219265
Molecular FormulaC27H54N2O2
Molecular Weight438.74 g/mol
Exact Mass438.42
IUPAC NameN-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide
SMILESCCCCCCCCN(C)C(=O)C(C)C(=O)N(CCCCCC)CCCCCCCC
InChIInChI=1S/C27H54N2O2/c1-6-9-12-15-17-19-22-28(5)26(30)25(4)27(31)29(23-20-14-11-8-3)24-21-18-16-13-10-7-2/h25H,6-24H2,1-5H3
InChIKeyTXNXQRFAQHCIEF-UHFFFAOYSA-N
XLogP7.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 57.21
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

4-(dipentylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497775
2-amino-N,N-dihexylpropanamide
CID 54872127
2-chloro-N,N-dihexylpropanamide
CID 533081
(2R,3S)-2,3-dihydroxy-N-methyl-N-pentylbutanamide
CID 143155247
2,2-dichloro-N,N-dihexylacetamide
CID 533320
N,N'-diheptyl-2-methoxy-N,N'-dimethylpropanediamide
CID 614798
N-butyl-N,2-dimethylpropanamide
CID 21413636
N,N-didodecyl-2-hydroxyoctadecanamide
CID 175541857
3-methyl-2-[methyl(pentyl)carbamoyl]butanoic acid
CID 115186289
3-methyl-4-[methyl(pentyl)amino]-4-oxobutanoic acid
CID 115164692
(2R,3R)-N,N,N',N'-tetrahexyl-2,3-dimethoxybutanediamide
CID 11420901
N,N'-dibutyl-N,N'-dimethyl-2-tetradecylpropanediamide
CID 14944519

Frequently Asked Questions

What is the IUPAC name of N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide?
The IUPAC name of N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide (CID 87219265) is N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide.
What is the SMILES notation for N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide?
The canonical SMILES for N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide is CCCCCCCCN(C)C(=O)C(C)C(=O)N(CCCCCC)CCCCCCCC.
What is the InChIKey of N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide?
The InChIKey is TXNXQRFAQHCIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N2O2/c1-6-9-12-15-17-19-22-28(5)26(30)25(4)27(31)29(23-20-14-11-8-3)24-21-18-16-13-10-7-2/h25H,6-24H2,1-5H3.
What are the key properties of N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide?
N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide has a molecular weight of 438.74 g/mol, XLogP of 7.21, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N',2-dimethyl-N,N'-dioctylpropanediamide is sourced from PubChem (CID 87219265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).