3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium

C37H45NO10P+ — CID 130270232

IUPAC3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium
SMILESCOc1cc(OC)c([P+](CCCNC(=O)c2ccccc2)(c2c(OC)cc(OC)cc2OC)c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C37H44NO10P/c1-40-25-18-28(43-4)34(29(19-25)44-5)49(17-13-16-38-37(39)24-14-11-10-12-15-24,35-30(45-6)20-26(41-2)21-31(35)46-7)36-32(47-8)22-27(42-3)23-33(36)48-9/h10-12,14-15,18-23H,13,16-17H2,1-9H3/p+1
InChIKeyKMNWOPNLLRGABB-UHFFFAOYSA-O
MW694.74 g/mol
LogP4.88
Rot. Bonds17

About 3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium

3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium (PubChem CID 130270232) has the molecular formula C37H45NO10P+ and a molecular weight of 694.74 g/mol. Its IUPAC name is 3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium.

Molecular Properties

Compound Name3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium
PubChem CID130270232
Molecular FormulaC37H45NO10P+
Molecular Weight694.74 g/mol
Exact Mass694.28
IUPAC Name3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium
SMILESCOc1cc(OC)c([P+](CCCNC(=O)c2ccccc2)(c2c(OC)cc(OC)cc2OC)c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C37H44NO10P/c1-40-25-18-28(43-4)34(29(19-25)44-5)49(17-13-16-38-37(39)24-14-11-10-12-15-24,35-30(45-6)20-26(41-2)21-31(35)46-7)36-32(47-8)22-27(42-3)23-33(36)48-9/h10-12,14-15,18-23H,13,16-17H2,1-9H3/p+1
InChIKeyKMNWOPNLLRGABB-UHFFFAOYSA-O
XLogP4.88
TPSA112.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.74
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
N-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111296586
N-[4-[(3,5-dimethoxybenzoyl)amino]butyl]-3,5-dimethoxybenzamide
CID 2933573
N-(4-chloropentyl)-3,5-dimethoxybenzamide
CID 106130065
methyl 4-benzamidobutanoate
CID 13197711
N-[3-(3,5-dimethoxyanilino)-3-oxopropyl]benzamide
CID 9096644
N-[4-(2-methoxyanilino)-4-oxobutyl]benzamide
CID 29371184
4-benzoyl-N-(3-trimethoxysilylpropyl)benzamide
CID 58554755
(2R)-N-(3-benzamidopropyl)-1-(2,4-dimethoxybenzoyl)pyrrolidine-2-carboxamide
CID 42878811
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
3-methoxy-N-[2-[(4-phenylbenzoyl)amino]ethyl]benzamide
CID 40718395
2,4-dimethoxy-N-(3-phenoxypropyl)benzamide
CID 51256264

Frequently Asked Questions

What is the IUPAC name of 3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium?
The IUPAC name of 3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium (CID 130270232) is 3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium.
What is the SMILES notation for 3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium?
The canonical SMILES for 3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium is COc1cc(OC)c([P+](CCCNC(=O)c2ccccc2)(c2c(OC)cc(OC)cc2OC)c2c(OC)cc(OC)cc2OC)c(OC)c1.
What is the InChIKey of 3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium?
The InChIKey is KMNWOPNLLRGABB-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H44NO10P/c1-40-25-18-28(43-4)34(29(19-25)44-5)49(17-13-16-38-37(39)24-14-11-10-12-15-24,35-30(45-6)20-26(41-2)21-31(35)46-7)36-32(47-8)22-27(42-3)23-33(36)48-9/h10-12,14-15,18-23H,13,16-17H2,1-9H3/p+1.
What are the key properties of 3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium?
3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium has a molecular weight of 694.74 g/mol, XLogP of 4.88, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamidopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium is sourced from PubChem (CID 130270232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).