11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide

C49H75BrNO3P — CID 174886563

IUPAC11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide
SMILESBr.CCCCCCCCCC(=O)C(N)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H59NO3.C18H15P.BrH/c1-4-7-10-13-16-19-22-25-28(33)31(32,29(34)26-23-20-17-14-11-8-5-2)30(35)27-24-21-18-15-12-9-6-3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4-27,32H2,1-3H3;1-15H;1H
InChIKeyQRZQWJCBOIPHHI-UHFFFAOYSA-N
MW837.02 g/mol
LogP12.84
Rot. Bonds30

About 11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide

11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide (PubChem CID 174886563) has the molecular formula C49H75BrNO3P and a molecular weight of 837.02 g/mol. Its IUPAC name is 11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide.

Molecular Properties

Compound Name11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide
PubChem CID174886563
Molecular FormulaC49H75BrNO3P
Molecular Weight837.02 g/mol
Exact Mass835.47
IUPAC Name11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide
SMILESBr.CCCCCCCCCC(=O)C(N)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H59NO3.C18H15P.BrH/c1-4-7-10-13-16-19-22-25-28(33)31(32,29(34)26-23-20-17-14-11-8-5-2)30(35)27-24-21-18-15-12-9-6-3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4-27,32H2,1-3H3;1-15H;1H
InChIKeyQRZQWJCBOIPHHI-UHFFFAOYSA-N
XLogP12.84
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.02
LogP ≤ 512.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octanoic acid;triphenylphosphane;hydrobromide
CID 173304615
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
acetic acid;N-methyloctan-1-amine;triphenylphosphane
CID 174886544
2-amino-3-oxo-2-phenylheptanoic acid
CID 18980748
1-phenylheptadecan-1-one
CID 577626
pentakis(2,2-dibutylhexanoate);palladium(2+);tin(3+) monohydride;tetrakis(triphenylphosphane)
CID 173323702
octadecanoic acid;2-phenylpropan-2-amine;hydrochloride
CID 175449619
butane;triphenylphosphane
CID 161447439
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
1,1'-biphenyl;heptadecan-9-one
CID 19613965
3,3-diamino-4-oxononadecanoic acid
CID 118609165

Frequently Asked Questions

What is the IUPAC name of 11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide?
The IUPAC name of 11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide (CID 174886563) is 11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide.
What is the SMILES notation for 11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide?
The canonical SMILES for 11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide is Br.CCCCCCCCCC(=O)C(N)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide?
The InChIKey is QRZQWJCBOIPHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59NO3.C18H15P.BrH/c1-4-7-10-13-16-19-22-25-28(33)31(32,29(34)26-23-20-17-14-11-8-5-2)30(35)27-24-21-18-15-12-9-6-3;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h4-27,32H2,1-3H3;1-15H;1H.
What are the key properties of 11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide?
11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide has a molecular weight of 837.02 g/mol, XLogP of 12.84, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-11-decanoylhenicosane-10,12-dione;triphenylphosphane;hydrobromide is sourced from PubChem (CID 174886563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).