sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide

C57H60Cl2N9NaO10S2 — CID 161072312

IUPACsodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2[C@H]1COC[C@@H](N=[N+]=[N-])[C@@H]1O.Cc1ccc2c(c1)c1cc(C)ccc1n2[C@H]1COC[C@@H]2OS(=O)O[C@@H]21.Cc1ccc2c(c1)c1cc(C)ccc1n2[C@H]1COC[C@H](O)[C@@H]1O.O=S(Cl)Cl.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C19H20N4O2.C19H19NO4S.C19H21NO3.Cl2OS.N3.Na/c1-11-3-5-16-13(7-11)14-8-12(2)4-6-17(14)23(16)18-10-25-9-15(19(18)24)21-22-20;1-11-3-5-15-13(7-11)14-8-12(2)4-6-16(14)20(15)17-9-22-10-18-19(17)24-25(21)23-18;1-11-3-5-15-13(7-11)14-8-12(2)4-6-16(14)20(15)17-9-23-10-18(21)19(17)22;1-4(2)3;1-3-2;/h3-8,15,18-19,24H,9-10H2,1-2H3;3-8,17-19H,9-10H2,1-2H3;3-8,17-19,21-22H,9-10H2,1-2H3;;;/q;;;;-1;+1/t15-,18+,19+;17-,18-,19+,25?;17-,18-,19+;;;/m100.../s1
InChIKeyQNPFRRVRYUTNPD-DPLRZPKSSA-N
MW1189.19 g/mol
LogP8.99
Rot. Bonds4

About sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide

sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide (PubChem CID 161072312) has the molecular formula C57H60Cl2N9NaO10S2 and a molecular weight of 1189.19 g/mol. Its IUPAC name is sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide.

Molecular Properties

Compound Namesodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide
PubChem CID161072312
Molecular FormulaC57H60Cl2N9NaO10S2
Molecular Weight1189.19 g/mol
Exact Mass1187.32
IUPAC Namesodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2[C@H]1COC[C@@H](N=[N+]=[N-])[C@@H]1O.Cc1ccc2c(c1)c1cc(C)ccc1n2[C@H]1COC[C@@H]2OS(=O)O[C@@H]21.Cc1ccc2c(c1)c1cc(C)ccc1n2[C@H]1COC[C@H](O)[C@@H]1O.O=S(Cl)Cl.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C19H20N4O2.C19H19NO4S.C19H21NO3.Cl2OS.N3.Na/c1-11-3-5-16-13(7-11)14-8-12(2)4-6-17(14)23(16)18-10-25-9-15(19(18)24)21-22-20;1-11-3-5-15-13(7-11)14-8-12(2)4-6-16(14)20(15)17-9-22-10-18-19(17)24-25(21)23-18;1-11-3-5-15-13(7-11)14-8-12(2)4-6-16(14)20(15)17-9-23-10-18(21)19(17)22;1-4(2)3;1-3-2;/h3-8,15,18-19,24H,9-10H2,1-2H3;3-8,17-19H,9-10H2,1-2H3;3-8,17-19,21-22H,9-10H2,1-2H3;;;/q;;;;-1;+1/t15-,18+,19+;17-,18-,19+,25?;17-,18-,19+;;;/m100.../s1
InChIKeyQNPFRRVRYUTNPD-DPLRZPKSSA-N
XLogP8.99
TPSA263.23 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.19
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide with MolForge

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Related Compounds

1-[1,3-di(carbazol-9-yl)propan-2-yloxy]-3-(N-[3-[1,3-di(carbazol-9-yl)propan-2-yloxy]-2-hydroxypropyl]-4-fluoroanilino)propan-2-ol
CID 5166777
sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide
CID 157939210
sodium;(3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-difluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide
CID 157940428
sodium;tert-butyl (3aS,7S,7aR)-7-carbazol-9-yl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide
CID 158009229
sodium;tert-butyl (3aR,7R,7aS)-7-carbazol-9-yl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3S,4S,5R)-3-azido-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4S,5R)-3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide
CID 158009230
sodium;tert-butyl 3-azido-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;tert-butyl (7S)-7-carbazol-9-yl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;thionyl dichloride;azide
CID 158009231
sodium;(3aS,7S,7aR)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-carbazol-9-yloxan-4-ol;(3S,4R,5S)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride;azide
CID 158335948
sodium;(3aS,7S,7aR)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-carbazol-9-yloxan-4-ol;azide
CID 160686148
(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;thionyl dichloride
CID 160995031
sodium;(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide
CID 161167426
sodium;(3aS,7S)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,5S)-3-azido-5-carbazol-9-yloxan-4-ol;methane;azide
CID 161250181
sodium;(3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide
CID 161695840

Frequently Asked Questions

What is the IUPAC name of sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide?
The IUPAC name of sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide (CID 161072312) is sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide.
What is the SMILES notation for sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide?
The canonical SMILES for sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide is Cc1ccc2c(c1)c1cc(C)ccc1n2[C@H]1COC[C@@H](N=[N+]=[N-])[C@@H]1O.Cc1ccc2c(c1)c1cc(C)ccc1n2[C@H]1COC[C@@H]2OS(=O)O[C@@H]21.Cc1ccc2c(c1)c1cc(C)ccc1n2[C@H]1COC[C@H](O)[C@@H]1O.O=S(Cl)Cl.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide?
The InChIKey is QNPFRRVRYUTNPD-DPLRZPKSSA-N. The full InChI is InChI=1S/C19H20N4O2.C19H19NO4S.C19H21NO3.Cl2OS.N3.Na/c1-11-3-5-16-13(7-11)14-8-12(2)4-6-17(14)23(16)18-10-25-9-15(19(18)24)21-22-20;1-11-3-5-15-13(7-11)14-8-12(2)4-6-16(14)20(15)17-9-22-10-18-19(17)24-25(21)23-18;1-11-3-5-15-13(7-11)14-8-12(2)4-6-16(14)20(15)17-9-23-10-18(21)19(17)22;1-4(2)3;1-3-2;/h3-8,15,18-19,24H,9-10H2,1-2H3;3-8,17-19H,9-10H2,1-2H3;3-8,17-19,21-22H,9-10H2,1-2H3;;;/q;;;;-1;+1/t15-,18+,19+;17-,18-,19+,25?;17-,18-,19+;;;/m100.../s1.
What are the key properties of sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide?
sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide has a molecular weight of 1189.19 g/mol, XLogP of 8.99, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3aS,7S,7aR)-7-(3,6-dimethylcarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dimethylcarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dimethylcarbazol-9-yl)oxane-3,4-diol;thionyl dichloride;azide is sourced from PubChem (CID 161072312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).