[1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid

C29H31N4O4+ — CID 123367519

IUPAC[1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid
SMILESCCn1c(CNC(=O)O)[n+](CC)c2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C29H30N4O4/c1-3-32-25-14-13-19(15-26(25)33(4-2)27(32)17-30-28(34)35)16-31-29(36)37-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-15,24,30H,3-4,16-18H2,1-2H3,(H-,31,34,35,36)/p+1
InChIKeyDOBDKJAYAUOLLQ-UHFFFAOYSA-O
MW499.59 g/mol
LogP4.77
Rot. Bonds8

About [1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid

[1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid (PubChem CID 123367519) has the molecular formula C29H31N4O4+ and a molecular weight of 499.59 g/mol. Its IUPAC name is [1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid
PubChem CID123367519
Molecular FormulaC29H31N4O4+
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name[1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid
SMILESCCn1c(CNC(=O)O)[n+](CC)c2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C29H30N4O4/c1-3-32-25-14-13-19(15-26(25)33(4-2)27(32)17-30-28(34)35)16-31-29(36)37-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-15,24,30H,3-4,16-18H2,1-2H3,(H-,31,34,35,36)/p+1
InChIKeyDOBDKJAYAUOLLQ-UHFFFAOYSA-O
XLogP4.77
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[[5-[3-[bis[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]amino]propoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]carbamate
CID 138560507
5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methylbenzoic acid
CID 172639206
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methoxybenzoic acid
CID 136547452
methyl 4-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]benzoate
CID 102121065
9H-fluoren-9-ylmethyl N-[[3-(3-aminophenyl)phenyl]methyl]carbamate
CID 11975088
2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid
CID 167718170
benzylcarbamoyl 9H-fluoren-9-ylmethyl carbonate
CID 164606401
9H-fluoren-9-ylmethyl N-(2-propoxyethyl)carbamate
CID 23569178
ethyl [[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino] carbonate
CID 134309423
9H-fluoren-9-ylmethyl N-(1H-imidazol-2-ylmethyl)carbamate
CID 64531827
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 118340093

Frequently Asked Questions

What is the IUPAC name of [1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid?
The IUPAC name of [1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid (CID 123367519) is [1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid.
What is the SMILES notation for [1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid?
The canonical SMILES for [1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid is CCn1c(CNC(=O)O)[n+](CC)c2ccc(CNC(=O)OCC3c4ccccc4-c4ccccc43)cc21.
What is the InChIKey of [1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid?
The InChIKey is DOBDKJAYAUOLLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30N4O4/c1-3-32-25-14-13-19(15-26(25)33(4-2)27(32)17-30-28(34)35)16-31-29(36)37-18-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-15,24,30H,3-4,16-18H2,1-2H3,(H-,31,34,35,36)/p+1.
What are the key properties of [1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid?
[1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid has a molecular weight of 499.59 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid is sourced from PubChem (CID 123367519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).