benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium

C28H31Cl2N2O2+ — CID 11945195

IUPACbenzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium
SMILESO[C@@H](Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)C[NH+](Cc1ccccc1)[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H30Cl2N2O2/c29-20-10-12-25-23(14-20)24-15-21(30)11-13-26(24)32(25)18-22(33)17-31(16-19-6-2-1-3-7-19)27-8-4-5-9-28(27)34/h1-3,6-7,10-15,22,27-28,33-34H,4-5,8-9,16-18H2/p+1/t22-,27-,28+/m1/s1
InChIKeyOVNOSJCTSBMTDI-OFEZKSIWSA-O
MW498.47 g/mol
LogP4.85
Rot. Bonds7

About benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium

benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium (PubChem CID 11945195) has the molecular formula C28H31Cl2N2O2+ and a molecular weight of 498.47 g/mol. Its IUPAC name is benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium.

Molecular Properties

Compound Namebenzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium
PubChem CID11945195
Molecular FormulaC28H31Cl2N2O2+
Molecular Weight498.47 g/mol
Exact Mass497.18
IUPAC Namebenzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium
SMILESO[C@@H](Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)C[NH+](Cc1ccccc1)[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H30Cl2N2O2/c29-20-10-12-25-23(14-20)24-15-21(30)11-13-26(24)32(25)18-22(33)17-31(16-19-6-2-1-3-7-19)27-8-4-5-9-28(27)34/h1-3,6-7,10-15,22,27-28,33-34H,4-5,8-9,16-18H2/p+1/t22-,27-,28+/m1/s1
InChIKeyOVNOSJCTSBMTDI-OFEZKSIWSA-O
XLogP4.85
TPSA49.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium with MolForge

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Related Compounds

dicyclohexyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]azanium
CID 2274367
[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-dipropylazanium
CID 7177141
1-(3,6-dichlorocarbazol-9-yl)-3-(2-phenylethylamino)propan-2-ol
CID 3962134
(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7371788
1-bromo-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 4643646
1-(3,6-dichlorocarbazol-9-yl)-3-(oxolan-2-ylmethylamino)propan-2-ol
CID 3129553
1-(3-chlorocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol;dihydrochloride
CID 24836635
1-(tert-butylamino)-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 2802133
[(2S)-butan-2-yl]-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]azanium
CID 7478117
(2S)-1-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 99707929
1-(3,6-dichlorocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol;dihydrochloride
CID 2729028
(2S)-1-[4-[(2S)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
CID 99707925

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium?
The IUPAC name of benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium (CID 11945195) is benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium.
What is the SMILES notation for benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium?
The canonical SMILES for benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium is O[C@@H](Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21)C[NH+](Cc1ccccc1)[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium?
The InChIKey is OVNOSJCTSBMTDI-OFEZKSIWSA-O. The full InChI is InChI=1S/C28H30Cl2N2O2/c29-20-10-12-25-23(14-20)24-15-21(30)11-13-26(24)32(25)18-22(33)17-31(16-19-6-2-1-3-7-19)27-8-4-5-9-28(27)34/h1-3,6-7,10-15,22,27-28,33-34H,4-5,8-9,16-18H2/p+1/t22-,27-,28+/m1/s1.
What are the key properties of benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium?
benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium has a molecular weight of 498.47 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-[(1R,2S)-2-hydroxycyclohexyl]azanium is sourced from PubChem (CID 11945195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).