4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium

C30H40N4OP+ — CID 71535114

IUPAC4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium
SMILES[H]/N=C(\N)N(C)CCC(C)(C)C(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H39N4OP/c1-30(2,21-23-34(3)29(31)32)28(35)33-22-13-14-24-36(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-12,15-20H,13-14,21-24H2,1-3H3,(H3-,31,32,33,35)/p+1
InChIKeyYDPHPXKHABHVAA-UHFFFAOYSA-O
MW503.65 g/mol
LogP4.12
Rot. Bonds12

About 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium

4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium (PubChem CID 71535114) has the molecular formula C30H40N4OP+ and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium.

Molecular Properties

Compound Name4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium
PubChem CID71535114
Molecular FormulaC30H40N4OP+
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium
SMILES[H]/N=C(\N)N(C)CCC(C)(C)C(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H39N4OP/c1-30(2,21-23-34(3)29(31)32)28(35)33-22-13-14-24-36(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-12,15-20H,13-14,21-24H2,1-3H3,(H3-,31,32,33,35)/p+1
InChIKeyYDPHPXKHABHVAA-UHFFFAOYSA-O
XLogP4.12
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[Carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 89462612
4-[[4-[Carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate
CID 89463050
[4-[[4-[Carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 89463051
3-[[1-[[Carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenylphosphanium;2,2,2-trifluoroacetic acid
CID 89463113
4-[4-[Carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 130215799
4-[[4-[Carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 160263164
4-[4-[Carbamimidoyl(methyl)amino]butanoylamino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)
CID 71535111
4-[[4-[Carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)
CID 71535113
5-[[4-[Carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]pentyl-triphenylphosphanium;bis(2,2,2-trifluoroacetic acid)
CID 86273521
[3-[[1-[[Carbamimidoyl(methyl)amino]methyl]cyclopropanecarbonyl]amino]propyl-triphenyl-lambda5-phosphanyl] 2,2,2-trifluoroacetate
CID 117774642
N2-[amino(imino)methyl]-N2-methyl-N-[3-(triphenylphosphonio)-propyl]glycinamide chloride
CID 71534814
3-[[2-[Carbamimidoyl(methyl)amino]acetyl]amino]propyl-triphenylphosphanium
CID 71534815

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium?
The IUPAC name of 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium (CID 71535114) is 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium.
What is the SMILES notation for 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium?
The canonical SMILES for 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium is [H]/N=C(\N)N(C)CCC(C)(C)C(=O)NCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium?
The InChIKey is YDPHPXKHABHVAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H39N4OP/c1-30(2,21-23-34(3)29(31)32)28(35)33-22-13-14-24-36(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-12,15-20H,13-14,21-24H2,1-3H3,(H3-,31,32,33,35)/p+1.
What are the key properties of 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium?
4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium has a molecular weight of 503.65 g/mol, XLogP of 4.12, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenylphosphanium is sourced from PubChem (CID 71535114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).