[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium

C66H74N6O4+2 — CID 102513929

IUPAC[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium
SMILESO=C(Nc1ccc(N(c2ccccc2)c2ccccc2)cc1)OCc1ccc(C[NH2+]CCCCCCCCCCCC[NH2+]Cc2ccc(COC(=O)Nc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C66H72N6O4/c73-65(69-57-39-43-63(44-40-57)71(59-23-13-9-14-24-59)60-25-15-10-16-26-60)75-51-55-35-31-53(32-36-55)49-67-47-21-7-5-3-1-2-4-6-8-22-48-68-50-54-33-37-56(38-34-54)52-76-66(74)70-58-41-45-64(46-42-58)72(61-27-17-11-18-28-61)62-29-19-12-20-30-62/h9-20,23-46,67-68H,1-8,21-22,47-52H2,(H,69,73)(H,70,74)/p+2
InChIKeyRXXXRMMNKBUMQR-UHFFFAOYSA-P
MW1015.36 g/mol
LogP14.85
Rot. Bonds29

About [4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium

[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium (PubChem CID 102513929) has the molecular formula C66H74N6O4+2 and a molecular weight of 1015.36 g/mol. Its IUPAC name is [4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium.

Molecular Properties

Compound Name[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium
PubChem CID102513929
Molecular FormulaC66H74N6O4+2
Molecular Weight1015.36 g/mol
Exact Mass1014.58
IUPAC Name[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium
SMILESO=C(Nc1ccc(N(c2ccccc2)c2ccccc2)cc1)OCc1ccc(C[NH2+]CCCCCCCCCCCC[NH2+]Cc2ccc(COC(=O)Nc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C66H72N6O4/c73-65(69-57-39-43-63(44-40-57)71(59-23-13-9-14-24-59)60-25-15-10-16-26-60)75-51-55-35-31-53(32-36-55)49-67-47-21-7-5-3-1-2-4-6-8-22-48-68-50-54-33-37-56(38-34-54)52-76-66(74)70-58-41-45-64(46-42-58)72(61-27-17-11-18-28-61)62-29-19-12-20-30-62/h9-20,23-46,67-68H,1-8,21-22,47-52H2,(H,69,73)(H,70,74)/p+2
InChIKeyRXXXRMMNKBUMQR-UHFFFAOYSA-P
XLogP14.85
TPSA116.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.36
LogP ≤ 514.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium with MolForge

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Related Compounds

benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 161029288
benzyl N-[4-[methyl(phenyl)sulfamoyl]phenyl]carbamate
CID 4935758
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
[4-(N-phenylanilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 20771518
benzyl N-[4-[2-(2,2-dimethylpropanoylamino)-2-oxoethyl]phenyl]carbamate
CID 67901820
[4-(sulfanylamino)phenyl]methyl N-(4-ethylphenyl)carbamate
CID 134513469
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium?
The IUPAC name of [4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium (CID 102513929) is [4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium.
What is the SMILES notation for [4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium?
The canonical SMILES for [4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium is O=C(Nc1ccc(N(c2ccccc2)c2ccccc2)cc1)OCc1ccc(C[NH2+]CCCCCCCCCCCC[NH2+]Cc2ccc(COC(=O)Nc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium?
The InChIKey is RXXXRMMNKBUMQR-UHFFFAOYSA-P. The full InChI is InChI=1S/C66H72N6O4/c73-65(69-57-39-43-63(44-40-57)71(59-23-13-9-14-24-59)60-25-15-10-16-26-60)75-51-55-35-31-53(32-36-55)49-67-47-21-7-5-3-1-2-4-6-8-22-48-68-50-54-33-37-56(38-34-54)52-76-66(74)70-58-41-45-64(46-42-58)72(61-27-17-11-18-28-61)62-29-19-12-20-30-62/h9-20,23-46,67-68H,1-8,21-22,47-52H2,(H,69,73)(H,70,74)/p+2.
What are the key properties of [4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium?
[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium has a molecular weight of 1015.36 g/mol, XLogP of 14.85, 29 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methyl-[12-[[4-[[4-(N-phenylanilino)phenyl]carbamoyloxymethyl]phenyl]methylazaniumyl]dodecyl]azanium is sourced from PubChem (CID 102513929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).