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

C56H67N4O13+ — CID 138560507

IUPAC9H-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
SMILESCCn1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)[n+](CC)c2ccc(OCCCN(CC(O)C(O)C3OC(c4ccccc4)OCC3O)CC(O)C(O)C3OC(c4ccccc4)OCC3O)cc21
InChIInChI=1S/C56H66N4O13/c1-3-59-43-25-24-37(28-44(43)60(4-2)49(59)29-57-56(67)71-32-42-40-22-13-11-20-38(40)39-21-12-14-23-41(39)42)68-27-15-26-58(30-45(61)50(65)52-47(63)33-69-54(72-52)35-16-7-5-8-17-35)31-46(62)51(66)53-48(64)34-70-55(73-53)36-18-9-6-10-19-36/h5-14,16-25,28,42,45-48,50-55,61-66H,3-4,15,26-27,29-34H2,1-2H3/p+1
InChIKeyKMTMMMAGBSDNBP-UHFFFAOYSA-O
MW1004.17 g/mol
LogP4.47
Rot. Bonds21

About 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

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 (PubChem CID 138560507) has the molecular formula C56H67N4O13+ and a molecular weight of 1004.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9H-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
PubChem CID138560507
Molecular FormulaC56H67N4O13+
Molecular Weight1004.17 g/mol
Exact Mass1003.47
IUPAC Name9H-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
SMILESCCn1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)[n+](CC)c2ccc(OCCCN(CC(O)C(O)C3OC(c4ccccc4)OCC3O)CC(O)C(O)C3OC(c4ccccc4)OCC3O)cc21
InChIInChI=1S/C56H66N4O13/c1-3-59-43-25-24-37(28-44(43)60(4-2)49(59)29-57-56(67)71-32-42-40-22-13-11-20-38(40)39-21-12-14-23-41(39)42)68-27-15-26-58(30-45(61)50(65)52-47(63)33-69-54(72-52)35-16-7-5-8-17-35)31-46(62)51(66)53-48(64)34-70-55(73-53)36-18-9-6-10-19-36/h5-14,16-25,28,42,45-48,50-55,61-66H,3-4,15,26-27,29-34H2,1-2H3/p+1
InChIKeyKMTMMMAGBSDNBP-UHFFFAOYSA-O
XLogP4.47
TPSA217.91 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.17
LogP ≤ 54.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1,3-diethyl-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzimidazol-1-ium-2-yl]methylcarbamic acid
CID 123367519
tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate
CID 134560241
9H-fluoren-9-ylmethyl 4-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]piperidine-1-carboxylate;formic acid
CID 162105589
methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate
CID 165345559
tert-butyl N-[2-[1,3-diethyl-2-(2-methylpropyl)benzimidazol-1-ium-5-yl]oxyethyl]carbamate
CID 145120887
9H-fluoren-9-ylmethyl N-(1H-imidazol-2-ylmethyl)carbamate
CID 64531827
4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid
CID 85342909
2-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]propanoic acid
CID 167718170
9H-fluoren-9-ylmethyl N-[3-[4-(1,3-dioxolan-2-yl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170834905
9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate
CID 71171472
9H-fluoren-9-ylmethyl N-[2-[[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxymethyl]-2-phenyl-1,3-dioxan-5-yl]methoxy]ethyl]carbamate
CID 134275765
3,5-diamino-N-[[5-[2-(2-aminoethylamino)-2-oxoethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
CID 122420186

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)[n+](CC)c2ccc(OCCCN(CC(O)C(O)C3OC(c4ccccc4)OCC3O)CC(O)C(O)C3OC(c4ccccc4)OCC3O)cc21.
What is the InChIKey of 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?
The InChIKey is KMTMMMAGBSDNBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H66N4O13/c1-3-59-43-25-24-37(28-44(43)60(4-2)49(59)29-57-56(67)71-32-42-40-22-13-11-20-38(40)39-21-12-14-23-41(39)42)68-27-15-26-58(30-45(61)50(65)52-47(63)33-69-54(72-52)35-16-7-5-8-17-35)31-46(62)51(66)53-48(64)34-70-55(73-53)36-18-9-6-10-19-36/h5-14,16-25,28,42,45-48,50-55,61-66H,3-4,15,26-27,29-34H2,1-2H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 1004.17 g/mol, XLogP of 4.47, 21 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138560507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).