[5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium

C33H65N4O6+ — CID 102153594

IUPAC[5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium
SMILESCCCCCCCCCCCC(=O)OCC(COC(=O)C([NH3+])CCCN=C(N)N)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H64N4O6/c1-3-5-7-9-11-13-15-17-19-23-30(38)41-26-28(27-42-32(40)29(34)22-21-25-37-33(35)36)43-31(39)24-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27,34H2,1-2H3,(H4,35,36,37)/p+1
InChIKeyQYXAPZZLYRJRTJ-UHFFFAOYSA-O
MW613.91 g/mol
LogP5.49
Rot. Bonds30

About [5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium

[5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium (PubChem CID 102153594) has the molecular formula C33H65N4O6+ and a molecular weight of 613.91 g/mol. Its IUPAC name is [5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium.

Molecular Properties

Compound Name[5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium
PubChem CID102153594
Molecular FormulaC33H65N4O6+
Molecular Weight613.91 g/mol
Exact Mass613.49
IUPAC Name[5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium
SMILESCCCCCCCCCCCC(=O)OCC(COC(=O)C([NH3+])CCCN=C(N)N)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H64N4O6/c1-3-5-7-9-11-13-15-17-19-23-30(38)41-26-28(27-42-32(40)29(34)22-21-25-37-33(35)36)43-31(39)24-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27,34H2,1-2H3,(H4,35,36,37)/p+1
InChIKeyQYXAPZZLYRJRTJ-UHFFFAOYSA-O
XLogP5.49
TPSA170.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.91
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-acetamido-5-(diaminomethylideneamino)pentanoyl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 90850101
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828
[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131812021
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588

Frequently Asked Questions

What is the IUPAC name of [5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium?
The IUPAC name of [5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium (CID 102153594) is [5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium.
What is the SMILES notation for [5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium?
The canonical SMILES for [5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium is CCCCCCCCCCCC(=O)OCC(COC(=O)C([NH3+])CCCN=C(N)N)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium?
The InChIKey is QYXAPZZLYRJRTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H64N4O6/c1-3-5-7-9-11-13-15-17-19-23-30(38)41-26-28(27-42-32(40)29(34)22-21-25-37-33(35)36)43-31(39)24-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27,34H2,1-2H3,(H4,35,36,37)/p+1.
What are the key properties of [5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium?
[5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium has a molecular weight of 613.91 g/mol, XLogP of 5.49, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diaminomethylideneamino)-1-[2,3-di(dodecanoyloxy)propoxy]-1-oxopentan-2-yl]azanium is sourced from PubChem (CID 102153594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).