N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide

C22H44N4O2 — CID 147790356

IUPACN-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC(CCCCN=C(N)N)C(=O)CCC
InChIInChI=1S/C22H44N4O2/c1-3-5-6-7-8-9-10-11-12-17-21(28)26-19(20(27)15-4-2)16-13-14-18-25-22(23)24/h19H,3-18H2,1-2H3,(H,26,28)(H4,23,24,25)
InChIKeyHJMZJHXOPHOGEM-UHFFFAOYSA-N
MW396.62 g/mol
LogP4.20
Rot. Bonds19

About N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide

N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide (PubChem CID 147790356) has the molecular formula C22H44N4O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide.

Molecular Properties

Compound NameN-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide
PubChem CID147790356
Molecular FormulaC22H44N4O2
Molecular Weight396.62 g/mol
Exact Mass396.35
IUPAC NameN-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC(CCCCN=C(N)N)C(=O)CCC
InChIInChI=1S/C22H44N4O2/c1-3-5-6-7-8-9-10-11-12-17-21(28)26-19(20(27)15-4-2)16-13-14-18-25-22(23)24/h19H,3-18H2,1-2H3,(H,26,28)(H4,23,24,25)
InChIKeyHJMZJHXOPHOGEM-UHFFFAOYSA-N
XLogP4.20
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1-amino-5-oxoheptadecan-4-yl)octanamide;N-(1-amino-5-oxotetradecan-4-yl)octanamide;N-[1-(diaminomethylideneamino)-5-oxohexadecan-4-yl]dodecanamide;N-[1-(diaminomethylideneamino)-5-oxooctan-4-yl]decanamide;N-[1-(diaminomethylideneamino)-5-oxooctan-4-yl]tetradecanamide;N-[1-(diaminomethylideneamino)-5-oxotetradecan-4-yl]dodecanamide;N-[1-(diaminomethylideneamino)-5-oxotetradecan-4-yl]octanamide
CID 159464538
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide
CID 127263390
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
N-(1-amino-3-oxohexan-2-yl)dodecanamide;N-(1-amino-6-oxononan-5-yl)dodecanamide;N-(1-amino-5-oxooctan-4-yl)dodecanamide;N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide;diaminomethylidene-[4-(octadecanoylamino)-5-oxododecyl]azanium;diaminomethylidene-[4-(octadecanoylamino)-5-oxooctyl]azanium
CID 160859405
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119

Frequently Asked Questions

What is the IUPAC name of N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide?
The IUPAC name of N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide (CID 147790356) is N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide.
What is the SMILES notation for N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide?
The canonical SMILES for N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide is CCCCCCCCCCCC(=O)NC(CCCCN=C(N)N)C(=O)CCC.
What is the InChIKey of N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide?
The InChIKey is HJMZJHXOPHOGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O2/c1-3-5-6-7-8-9-10-11-12-17-21(28)26-19(20(27)15-4-2)16-13-14-18-25-22(23)24/h19H,3-18H2,1-2H3,(H,26,28)(H4,23,24,25).
What are the key properties of N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide?
N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide has a molecular weight of 396.62 g/mol, XLogP of 4.20, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide is sourced from PubChem (CID 147790356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).