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

C35H35N8NaO6S — CID 161250181

IUPACsodium;(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
SMILESC.O=S1OC2[C@H](COC[C@@H]2n2c3ccccc3c3ccccc32)O1.[N-]=[N+]=N[C@@H]1COC[C@H](n2c3ccccc3c3ccccc32)C1O.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C17H16N4O2.C17H15NO4S.CH4.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;1H4;;/q;;;-1;+1/t13-,16+,17?;15-,16-,17?,23?;;;/m10.../s1
InChIKeyKGKFEKPWMPGMDU-KDXVZOTISA-N
MW718.77 g/mol
LogP4.64
Rot. Bonds3

About 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

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 (PubChem CID 161250181) has the molecular formula C35H35N8NaO6S and a molecular weight of 718.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;(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
PubChem CID161250181
Molecular FormulaC35H35N8NaO6S
Molecular Weight718.77 g/mol
Exact Mass718.23
IUPAC Namesodium;(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
SMILESC.O=S1OC2[C@H](COC[C@@H]2n2c3ccccc3c3ccccc32)O1.[N-]=[N+]=N[C@@H]1COC[C@H](n2c3ccccc3c3ccccc32)C1O.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C17H16N4O2.C17H15NO4S.CH4.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;1H4;;/q;;;-1;+1/t13-,16+,17?;15-,16-,17?,23?;;;/m10.../s1
InChIKeyKGKFEKPWMPGMDU-KDXVZOTISA-N
XLogP4.64
TPSA191.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.77
LogP ≤ 54.64
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)-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 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
(3R,4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol
CID 126673600
(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
1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]propan-2-ol
CID 151253146
1-[(2S)-4-benzyl-2-methylpiperazin-1-yl]-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol
CID 152334780
(4R,5S)-3-azido-5-(3-fluorocarbazol-9-yl)oxan-4-ol
CID 155083995
1-(4-Benzyl-2-methylpiperazin-1-yl)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol
CID 175037979
3-(1,2-Diphenylpyrazolidin-4-yloxy)-1-carbazol-9-ylpropan-2-ol
CID 4243726
1,3-Bis[2-hydroxy-6-(9-carbazolyl)-5-(9-carbazolylmethyl)-4-oxahexyl]-2-phenylindole
CID 16166082

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.O=S1OC2[C@H](COC[C@@H]2n2c3ccccc3c3ccccc32)O1.[N-]=[N+]=N[C@@H]1COC[C@H](n2c3ccccc3c3ccccc32)C1O.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of 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?
The InChIKey is KGKFEKPWMPGMDU-KDXVZOTISA-N. The full InChI is InChI=1S/C17H16N4O2.C17H15NO4S.CH4.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;1H4;;/q;;;-1;+1/t13-,16+,17?;15-,16-,17?,23?;;;/m10.../s1.
What are the key properties of 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?
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 has a molecular weight of 718.77 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161250181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).