N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride

C36H74ClN5O2 — CID 135363774

IUPACN-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C36H73N5O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-30-34(42)41-33(29-28-32-40-36(37)38)35(43)39-31-27-25-23-21-14-12-10-8-6-4-2;/h33H,3-32H2,1-2H3,(H,39,43)(H,41,42)(H4,37,38,40);1H
InChIKeyFBIABLJMAYYBEB-UHFFFAOYSA-N
MW644.47 g/mol
LogP9.25
Rot. Bonds33

About N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride

N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride (PubChem CID 135363774) has the molecular formula C36H74ClN5O2 and a molecular weight of 644.47 g/mol. Its IUPAC name is N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride.

Molecular Properties

Compound NameN-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
PubChem CID135363774
Molecular FormulaC36H74ClN5O2
Molecular Weight644.47 g/mol
Exact Mass643.55
IUPAC NameN-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C36H73N5O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-30-34(42)41-33(29-28-32-40-36(37)38)35(43)39-31-27-25-23-21-14-12-10-8-6-4-2;/h33H,3-32H2,1-2H3,(H,39,43)(H,41,42)(H4,37,38,40);1H
InChIKeyFBIABLJMAYYBEB-UHFFFAOYSA-N
XLogP9.25
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.47
LogP ≤ 59.25
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'}

Analyze N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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-[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-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
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
N-[6-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]tetradecanamide
CID 11283359

Frequently Asked Questions

What is the IUPAC name of N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride?
The IUPAC name of N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride (CID 135363774) is N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride.
What is the SMILES notation for N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride?
The canonical SMILES for N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl.
What is the InChIKey of N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride?
The InChIKey is FBIABLJMAYYBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73N5O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-30-34(42)41-33(29-28-32-40-36(37)38)35(43)39-31-27-25-23-21-14-12-10-8-6-4-2;/h33H,3-32H2,1-2H3,(H,39,43)(H,41,42)(H4,37,38,40);1H.
What are the key properties of N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride?
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride has a molecular weight of 644.47 g/mol, XLogP of 9.25, 33 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride is sourced from PubChem (CID 135363774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).