[3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride

C19H40Cl2N4O5 — CID 11751870

IUPAC[3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride
SMILESCCCCCCCCCC(=O)OCC(O)COC(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl
InChIInChI=1S/C19H38N4O5.2ClH/c1-2-3-4-5-6-7-8-11-17(25)27-13-15(24)14-28-18(26)16(20)10-9-12-23-19(21)22;;/h15-16,24H,2-14,20H2,1H3,(H4,21,22,23);2*1H/t15?,16-;;/m0../s1
InChIKeyCSKIDOYVTNKAAK-AWESVXIMSA-N
MW475.46 g/mol
LogP1.80
Rot. Bonds17

About [3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride

[3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride (PubChem CID 11751870) has the molecular formula C19H40Cl2N4O5 and a molecular weight of 475.46 g/mol. Its IUPAC name is [3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride.

Molecular Properties

Compound Name[3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride
PubChem CID11751870
Molecular FormulaC19H40Cl2N4O5
Molecular Weight475.46 g/mol
Exact Mass474.24
IUPAC Name[3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride
SMILESCCCCCCCCCC(=O)OCC(O)COC(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl
InChIInChI=1S/C19H38N4O5.2ClH/c1-2-3-4-5-6-7-8-11-17(25)27-13-15(24)14-28-18(26)16(20)10-9-12-23-19(21)22;;/h15-16,24H,2-14,20H2,1H3,(H4,21,22,23);2*1H/t15?,16-;;/m0../s1
InChIKeyCSKIDOYVTNKAAK-AWESVXIMSA-N
XLogP1.80
TPSA163.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

[3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate
CID 11751871
[(2R)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] tetradecanoate
CID 101365743
[(2S)-3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate
CID 101365740
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride?
The IUPAC name of [3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride (CID 11751870) is [3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride.
What is the SMILES notation for [3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride?
The canonical SMILES for [3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride is CCCCCCCCCC(=O)OCC(O)COC(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl.
What is the InChIKey of [3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride?
The InChIKey is CSKIDOYVTNKAAK-AWESVXIMSA-N. The full InChI is InChI=1S/C19H38N4O5.2ClH/c1-2-3-4-5-6-7-8-11-17(25)27-13-15(24)14-28-18(26)16(20)10-9-12-23-19(21)22;;/h15-16,24H,2-14,20H2,1H3,(H4,21,22,23);2*1H/t15?,16-;;/m0../s1.
What are the key properties of [3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride?
[3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride has a molecular weight of 475.46 g/mol, XLogP of 1.80, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxy-2-hydroxypropyl] decanoate;dihydrochloride is sourced from PubChem (CID 11751870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).