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

C41H84ClN5O2 — CID 135364280

IUPACN-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C41H83N5O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-35-39(47)46-38(34-31-33-37-45-41(42)43)40(48)44-36-32-29-27-25-14-12-10-8-6-4-2;/h38H,3-37H2,1-2H3,(H,44,48)(H,46,47)(H4,42,43,45);1H/t38-;/m0./s1
InChIKeyNJWZMHLFYZBUCW-KYYDUREMSA-N
MW714.61 g/mol
LogP11.20
Rot. Bonds38

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

N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride (PubChem CID 135364280) has the molecular formula C41H84ClN5O2 and a molecular weight of 714.61 g/mol. Its IUPAC name is N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
PubChem CID135364280
Molecular FormulaC41H84ClN5O2
Molecular Weight714.61 g/mol
Exact Mass713.63
IUPAC NameN-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl
InChIInChI=1S/C41H83N5O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-35-39(47)46-38(34-31-33-37-45-41(42)43)40(48)44-36-32-29-27-25-14-12-10-8-6-4-2;/h38H,3-37H2,1-2H3,(H,44,48)(H,46,47)(H4,42,43,45);1H/t38-;/m0./s1
InChIKeyNJWZMHLFYZBUCW-KYYDUREMSA-N
XLogP11.20
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.61
LogP ≤ 511.20
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-[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-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride?
The IUPAC name of N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride (CID 135364280) is N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride.
What is the SMILES notation for N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride?
The canonical SMILES for N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride is CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCCCCCCCCCCCC.Cl.
What is the InChIKey of N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride?
The InChIKey is NJWZMHLFYZBUCW-KYYDUREMSA-N. The full InChI is InChI=1S/C41H83N5O2.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-35-39(47)46-38(34-31-33-37-45-41(42)43)40(48)44-36-32-29-27-25-14-12-10-8-6-4-2;/h38H,3-37H2,1-2H3,(H,44,48)(H,46,47)(H4,42,43,45);1H/t38-;/m0./s1.
What are the key properties of N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride?
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride has a molecular weight of 714.61 g/mol, XLogP of 11.20, 38 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride is sourced from PubChem (CID 135364280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).