5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide

C42H86N4O — CID 139836174

IUPAC5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)/C(N)=N/CCCCC(N)=O
InChIInChI=1S/C42H86N4O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-46(42(44)45-38-34-33-37-41(43)47)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H2,43,47)(H2,44,45)
InChIKeyBBDUVGGPTJQTBY-UHFFFAOYSA-N
MW663.18 g/mol
LogP12.78
Rot. Bonds39

About 5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide

5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide (PubChem CID 139836174) has the molecular formula C42H86N4O and a molecular weight of 663.18 g/mol. Its IUPAC name is 5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide.

Molecular Properties

Compound Name5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide
PubChem CID139836174
Molecular FormulaC42H86N4O
Molecular Weight663.18 g/mol
Exact Mass662.68
IUPAC Name5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)/C(N)=N/CCCCC(N)=O
InChIInChI=1S/C42H86N4O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-46(42(44)45-38-34-33-37-41(43)47)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H2,43,47)(H2,44,45)
InChIKeyBBDUVGGPTJQTBY-UHFFFAOYSA-N
XLogP12.78
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.18
LogP ≤ 512.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-bis[8-(diaminomethylideneamino)octyl]octadecanamide
CID 11949663
N',N'-dioctylhexanediamide
CID 53437404
tetrapentacontanamide
CID 139682680
tetradecanamide
CID 175692014
nonacosanamide
CID 21105912
2-(6-oxohenicosyl)guanidine
CID 163454706
N,N-dimethylhexan-1-amine;hexanediamide
CID 174907483
N'-nonyl-N'-undecylbutanediamide;propane
CID 172578364
3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide
CID 54317730
octadecanamide;hydrochloride
CID 87891779
butane;octanamide
CID 87511414
octadecanamide;zinc
CID 87169213

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide?
The IUPAC name of 5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide (CID 139836174) is 5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide.
What is the SMILES notation for 5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide?
The canonical SMILES for 5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)/C(N)=N/CCCCC(N)=O.
What is the InChIKey of 5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide?
The InChIKey is BBDUVGGPTJQTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86N4O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-46(42(44)45-38-34-33-37-41(43)47)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H2,43,47)(H2,44,45).
What are the key properties of 5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide?
5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide has a molecular weight of 663.18 g/mol, XLogP of 12.78, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide is sourced from PubChem (CID 139836174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).