tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate

C35H60N7O4+ — CID 122549241

IUPACtert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate
SMILESCCCCCn1cc[n+](CCCCC)c1/N=N/c1ccc(N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H59N7O4/c1-9-11-13-23-41-27-28-42(24-14-12-10-2)31(41)39-38-29-17-19-30(20-18-29)40(25-15-21-36-32(43)45-34(3,4)5)26-16-22-37-33(44)46-35(6,7)8/h17-20,27-28H,9-16,21-26H2,1-8H3,(H-,36,37,43,44)/p+1
InChIKeyIFNFXQDPNFPNEI-UHFFFAOYSA-O
MW642.91 g/mol
LogP8.21
Rot. Bonds19

About tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate

tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate (PubChem CID 122549241) has the molecular formula C35H60N7O4+ and a molecular weight of 642.91 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate
PubChem CID122549241
Molecular FormulaC35H60N7O4+
Molecular Weight642.91 g/mol
Exact Mass642.47
IUPAC Nametert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate
SMILESCCCCCn1cc[n+](CCCCC)c1/N=N/c1ccc(N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H59N7O4/c1-9-11-13-23-41-27-28-42(24-14-12-10-2)31(41)39-38-29-17-19-30(20-18-29)40(25-15-21-36-32(43)45-34(3,4)5)26-16-22-37-33(44)46-35(6,7)8/h17-20,27-28H,9-16,21-26H2,1-8H3,(H-,36,37,43,44)/p+1
InChIKeyIFNFXQDPNFPNEI-UHFFFAOYSA-O
XLogP8.21
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.91
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate with MolForge

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Related Compounds

4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline
CID 161248248
N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpropane-1,3-diamine
CID 121364502
N,N'-bis[4-[(1,3-diethylimidazol-1-ium-2-yl)diazenyl]phenyl]-N,N'-diethylpentane-1,5-diamine
CID 121364494
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl 5-[4-[[1-(3-acetamidopropyl)-3-propylimidazol-3-ium-2-yl]diazenyl]-5-aminopyrazol-1-yl]pentanoate
CID 158591249
tert-butyl N-[3-[4-[(4-fluorophenyl)diazenyl]-2-methylimidazol-1-yl]propyl]carbamate
CID 142740624
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-butylcarbamate;methane
CID 153346289
4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid
CID 89267555
tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate
CID 68563528
N-chloro-N'-[4-(chloroamino)butyl]-N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butane-1,4-diamine
CID 163804345
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate (CID 122549241) is tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate is CCCCCn1cc[n+](CCCCC)c1/N=N/c1ccc(N(CCCNC(=O)OC(C)(C)C)CCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate?
The InChIKey is IFNFXQDPNFPNEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H59N7O4/c1-9-11-13-23-41-27-28-42(24-14-12-10-2)31(41)39-38-29-17-19-30(20-18-29)40(25-15-21-36-32(43)45-34(3,4)5)26-16-22-37-33(44)46-35(6,7)8/h17-20,27-28H,9-16,21-26H2,1-8H3,(H-,36,37,43,44)/p+1.
What are the key properties of tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate?
tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate has a molecular weight of 642.91 g/mol, XLogP of 8.21, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate is sourced from PubChem (CID 122549241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).