5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride

C35H73ClN6O2 — CID 135364199

IUPAC5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCNC(=O)NC(CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C35H72N6O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30-40-35(43)41-32(28-27-31-39-34(36)37)33(42)38-29-25-23-21-19-14-12-10-8-6-4-2;/h32H,3-31H2,1-2H3,(H,38,42)(H4,36,37,39)(H2,40,41,43);1H
InChIKeyBJMUWXCHGLOJGV-UHFFFAOYSA-N
MW645.46 g/mol
LogP8.65
Rot. Bonds32

About 5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride

5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride (PubChem CID 135364199) has the molecular formula C35H73ClN6O2 and a molecular weight of 645.46 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride
PubChem CID135364199
Molecular FormulaC35H73ClN6O2
Molecular Weight645.46 g/mol
Exact Mass644.55
IUPAC Name5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCNC(=O)NC(CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C35H72N6O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30-40-35(43)41-32(28-27-31-39-34(36)37)33(42)38-29-25-23-21-19-14-12-10-8-6-4-2;/h32H,3-31H2,1-2H3,(H,38,42)(H4,36,37,39)(H2,40,41,43);1H
InChIKeyBJMUWXCHGLOJGV-UHFFFAOYSA-N
XLogP8.65
TPSA134.63 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.46
LogP ≤ 58.65
H-Bond Donors ≤ 55
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

(2S)-5-(diaminomethylideneamino)-N-dodecyl-2-(dodecylcarbamoylamino)pentanamide;hydrochloride
CID 135364136
N-[5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]octadecanamide;hydrochloride
CID 135363774
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-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364223
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
5-[[amino(nitramido)methylidene]amino]-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide
CID 135364236
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride?
The IUPAC name of 5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride (CID 135364199) is 5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride.
What is the SMILES notation for 5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride?
The canonical SMILES for 5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride is CCCCCCCCCCCCCCCCNC(=O)NC(CCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl.
What is the InChIKey of 5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride?
The InChIKey is BJMUWXCHGLOJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72N6O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30-40-35(43)41-32(28-27-31-39-34(36)37)33(42)38-29-25-23-21-19-14-12-10-8-6-4-2;/h32H,3-31H2,1-2H3,(H,38,42)(H4,36,37,39)(H2,40,41,43);1H.
What are the key properties of 5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride?
5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride has a molecular weight of 645.46 g/mol, XLogP of 8.65, 32 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-N-dodecyl-2-(hexadecylcarbamoylamino)pentanamide;hydrochloride is sourced from PubChem (CID 135364199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).