N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride

C26H54ClN5O2 — CID 140903412

IUPACN-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC)CC.Cl
InChIInChI=1S/C26H53N5O2.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-24(32)30-23(20-19-22-29-26(27)28)25(33)31(5-2)6-3;/h23H,4-22H2,1-3H3,(H,30,32)(H4,27,28,29);1H/t23-;/m0./s1
InChIKeyRTULDGSBDULITH-BQAIUKQQSA-N
MW504.20 g/mol
LogP5.30
Rot. Bonds22

About N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride

N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride (PubChem CID 140903412) has the molecular formula C26H54ClN5O2 and a molecular weight of 504.20 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
PubChem CID140903412
Molecular FormulaC26H54ClN5O2
Molecular Weight504.20 g/mol
Exact Mass503.40
IUPAC NameN-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC)CC.Cl
InChIInChI=1S/C26H53N5O2.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-24(32)30-23(20-19-22-29-26(27)28)25(33)31(5-2)6-3;/h23H,4-22H2,1-3H3,(H,30,32)(H4,27,28,29);1H/t23-;/m0./s1
InChIKeyRTULDGSBDULITH-BQAIUKQQSA-N
XLogP5.30
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.20
LogP ≤ 55.30
H-Bond Donors ≤ 53
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-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
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
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
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
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 72941622

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride?
The IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride (CID 140903412) is N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride.
What is the SMILES notation for N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride?
The canonical SMILES for N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC)CC.Cl.
What is the InChIKey of N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride?
The InChIKey is RTULDGSBDULITH-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H53N5O2.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-21-24(32)30-23(20-19-22-29-26(27)28)25(33)31(5-2)6-3;/h23H,4-22H2,1-3H3,(H,30,32)(H4,27,28,29);1H/t23-;/m0./s1.
What are the key properties of N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride?
N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride has a molecular weight of 504.20 g/mol, XLogP of 5.30, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(diaminomethylideneamino)-1-(diethylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride is sourced from PubChem (CID 140903412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).