N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride

C37H76ClN5O2 — CID 135364189

IUPACN-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C37H75N5O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35(43)42-34(30-27-29-33-41-37(38)39)36(44)40-32-28-25-23-21-14-12-10-8-6-4-2;/h34H,3-33H2,1-2H3,(H,40,44)(H,42,43)(H4,38,39,41);1H
InChIKeyMLSWEHPXIXBDNI-UHFFFAOYSA-N
MW658.50 g/mol
LogP9.64
Rot. Bonds34

About N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride

N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride (PubChem CID 135364189) has the molecular formula C37H76ClN5O2 and a molecular weight of 658.50 g/mol. Its IUPAC name is N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride.

Molecular Properties

Compound NameN-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
PubChem CID135364189
Molecular FormulaC37H76ClN5O2
Molecular Weight658.50 g/mol
Exact Mass657.57
IUPAC NameN-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C37H75N5O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35(43)42-34(30-27-29-33-41-37(38)39)36(44)40-32-28-25-23-21-14-12-10-8-6-4-2;/h34H,3-33H2,1-2H3,(H,40,44)(H,42,43)(H4,38,39,41);1H
InChIKeyMLSWEHPXIXBDNI-UHFFFAOYSA-N
XLogP9.64
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.50
LogP ≤ 59.64
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-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364223
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-[(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-[(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]octadecanamide;hydrochloride?
The IUPAC name of N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride (CID 135364189) is N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride.
What is the SMILES notation for N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride?
The canonical SMILES for N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)NC(CCCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl.
What is the InChIKey of N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride?
The InChIKey is MLSWEHPXIXBDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H75N5O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35(43)42-34(30-27-29-33-41-37(38)39)36(44)40-32-28-25-23-21-14-12-10-8-6-4-2;/h34H,3-33H2,1-2H3,(H,40,44)(H,42,43)(H4,38,39,41);1H.
What are the key properties of N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride?
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride has a molecular weight of 658.50 g/mol, XLogP of 9.64, 34 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]octadecanamide;hydrochloride is sourced from PubChem (CID 135364189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).