N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide

C31H63N5O2 — CID 87306993

IUPACN-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
SMILESCCCCCCCCCCCCNC(=O)C(CCCCN=C(N)N)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H63N5O2/c1-3-5-7-9-11-13-15-17-19-22-26-34-30(38)28(24-21-23-27-35-31(32)33)36-29(37)25-20-18-16-14-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H,34,38)(H,36,37)(H4,32,33,35)
InChIKeyMCQLLTNLQGIBJS-UHFFFAOYSA-N
MW537.88 g/mol
LogP6.87
Rot. Bonds28

About N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide

N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide (PubChem CID 87306993) has the molecular formula C31H63N5O2 and a molecular weight of 537.88 g/mol. Its IUPAC name is N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
PubChem CID87306993
Molecular FormulaC31H63N5O2
Molecular Weight537.88 g/mol
Exact Mass537.50
IUPAC NameN-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
SMILESCCCCCCCCCCCCNC(=O)C(CCCCN=C(N)N)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C31H63N5O2/c1-3-5-7-9-11-13-15-17-19-22-26-34-30(38)28(24-21-23-27-35-31(32)33)36-29(37)25-20-18-16-14-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H,34,38)(H,36,37)(H4,32,33,35)
InChIKeyMCQLLTNLQGIBJS-UHFFFAOYSA-N
XLogP6.87
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.88
LogP ≤ 56.87
H-Bond Donors ≤ 54
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-[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-[(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
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
N-[5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
CID 135364121
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135363823
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774
N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364223
N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide
CID 127263390
N-[4-(diaminomethylideneamino)-1-oxo-1-(tridecylamino)butan-2-yl]tetradecanamide
CID 137448530
N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide
CID 11239873

Frequently Asked Questions

What is the IUPAC name of N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide?
The IUPAC name of N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide (CID 87306993) is N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide.
What is the SMILES notation for N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide?
The canonical SMILES for N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide is CCCCCCCCCCCCNC(=O)C(CCCCN=C(N)N)NC(=O)CCCCCCCCCCC.
What is the InChIKey of N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide?
The InChIKey is MCQLLTNLQGIBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63N5O2/c1-3-5-7-9-11-13-15-17-19-22-26-34-30(38)28(24-21-23-27-35-31(32)33)36-29(37)25-20-18-16-14-12-10-8-6-4-2/h28H,3-27H2,1-2H3,(H,34,38)(H,36,37)(H4,32,33,35).
What are the key properties of N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide?
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide has a molecular weight of 537.88 g/mol, XLogP of 6.87, 28 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide is sourced from PubChem (CID 87306993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).