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

C34H31N8NaO6S — CID 160686148

IUPACsodium;(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
SMILESO=S1O[C@H]2[C@H](COC[C@@H]2n2c3ccccc3c3ccccc32)O1.[N-]=[N+]=N[C@@H]1COC[C@H](n2c3ccccc3c3ccccc32)[C@H]1O.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C17H16N4O2.C17H15NO4S.N3.Na/c18-20-19-13-9-23-10-16(17(13)22)21-14-7-3-1-5-11(14)12-6-2-4-8-15(12)21;19-23-21-16-10-20-9-15(17(16)22-23)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;1-3-2;/h1-8,13,16-17,22H,9-10H2;1-8,15-17H,9-10H2;;/q;;-1;+1/t13-,16+,17+;15-,16-,17+,23?;;/m10../s1
InChIKeyJAORYSBCMCUMDH-OIWXZYCZSA-N
MW702.73 g/mol
LogP4.00
Rot. Bonds3

About 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

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 (PubChem CID 160686148) has the molecular formula C34H31N8NaO6S and a molecular weight of 702.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;(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
PubChem CID160686148
Molecular FormulaC34H31N8NaO6S
Molecular Weight702.73 g/mol
Exact Mass702.20
IUPAC Namesodium;(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
SMILESO=S1O[C@H]2[C@H](COC[C@@H]2n2c3ccccc3c3ccccc32)O1.[N-]=[N+]=N[C@@H]1COC[C@H](n2c3ccccc3c3ccccc32)[C@H]1O.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C17H16N4O2.C17H15NO4S.N3.Na/c18-20-19-13-9-23-10-16(17(13)22)21-14-7-3-1-5-11(14)12-6-2-4-8-15(12)21;19-23-21-16-10-20-9-15(17(16)22-23)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;1-3-2;/h1-8,13,16-17,22H,9-10H2;1-8,15-17H,9-10H2;;/q;;-1;+1/t13-,16+,17+;15-,16-,17+,23?;;/m10../s1
InChIKeyJAORYSBCMCUMDH-OIWXZYCZSA-N
XLogP4.00
TPSA191.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.73
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-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 with MolForge

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Related Compounds

1-[1,3-Di(carbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol
CID 3713657
1-Carbazol-9-yl-3-[4-(3-carbazol-9-yl-2-hydroxypropyl)piperazin-1-yl]propan-2-ol
CID 2729022
(2S)-1-[1,3-di(carbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol
CID 9511208
(2R)-1-[1,3-di(carbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol
CID 9511211
1,4-Di(carbazol-9-yl)butane-2,3-diol
CID 70688511
1,3-Di(9-carbazolyl)-2-propanol glycidyl ether
CID 4157972
(3S,4R,5S)-5-(3-fluorocarbazol-9-yl)oxane-3,4-diol
CID 126530812
3-Azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol
CID 126673569
(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol
CID 126673600
(3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)oxan-4-ol
CID 126673683
(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
CID 126694099
(3aS,7S,7aR)-7-(3-fluorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide
CID 126694259

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S1O[C@H]2[C@H](COC[C@@H]2n2c3ccccc3c3ccccc32)O1.[N-]=[N+]=N[C@@H]1COC[C@H](n2c3ccccc3c3ccccc32)[C@H]1O.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of 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?
The InChIKey is JAORYSBCMCUMDH-OIWXZYCZSA-N. The full InChI is InChI=1S/C17H16N4O2.C17H15NO4S.N3.Na/c18-20-19-13-9-23-10-16(17(13)22)21-14-7-3-1-5-11(14)12-6-2-4-8-15(12)21;19-23-21-16-10-20-9-15(17(16)22-23)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;1-3-2;/h1-8,13,16-17,22H,9-10H2;1-8,15-17H,9-10H2;;/q;;-1;+1/t13-,16+,17+;15-,16-,17+,23?;;/m10../s1.
What are the key properties of 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?
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 has a molecular weight of 702.73 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160686148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).