N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride

C35H72ClN5O2 — CID 135364223

IUPACN-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NCCCCCCC.Cl
InChIInChI=1S/C35H71N5O2.ClH/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29-33(41)40-32(28-27-31-39-35(36)37)34(42)38-30-26-24-8-6-4-2;/h32H,3-31H2,1-2H3,(H,38,42)(H,40,41)(H4,36,37,39);1H
InChIKeyXZQISQQEJJGKHW-UHFFFAOYSA-N
MW630.45 g/mol
LogP8.86
Rot. Bonds32

About N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride

N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride (PubChem CID 135364223) has the molecular formula C35H72ClN5O2 and a molecular weight of 630.45 g/mol. Its IUPAC name is N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride.

Molecular Properties

Compound NameN-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
PubChem CID135364223
Molecular FormulaC35H72ClN5O2
Molecular Weight630.45 g/mol
Exact Mass629.54
IUPAC NameN-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NCCCCCCC.Cl
InChIInChI=1S/C35H71N5O2.ClH/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29-33(41)40-32(28-27-31-39-35(36)37)34(42)38-30-26-24-8-6-4-2;/h32H,3-31H2,1-2H3,(H,38,42)(H,40,41)(H4,36,37,39);1H
InChIKeyXZQISQQEJJGKHW-UHFFFAOYSA-N
XLogP8.86
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.45
LogP ≤ 58.86
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-[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-[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-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride?
The IUPAC name of N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride (CID 135364223) is N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride.
What is the SMILES notation for N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride?
The canonical SMILES for N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride is CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NCCCCCCC.Cl.
What is the InChIKey of N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride?
The InChIKey is XZQISQQEJJGKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H71N5O2.ClH/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29-33(41)40-32(28-27-31-39-35(36)37)34(42)38-30-26-24-8-6-4-2;/h32H,3-31H2,1-2H3,(H,38,42)(H,40,41)(H4,36,37,39);1H.
What are the key properties of N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride?
N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride has a molecular weight of 630.45 g/mol, XLogP of 8.86, 32 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride is sourced from PubChem (CID 135364223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).