sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide

C134H140Cl3N14NaO17S3 — CID 160766658

IUPACsodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide
SMILESC.C1=CC(n2c3ccccc3c3ccccc32)COC1.CC1C=CCOC1.CCN(CC)CC.Cc1ccc(S(=O)(=O)Cl)cc1.N[C@@H]1COCC(n2c3ccccc3c3ccccc32)[C@H]1O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=S(Cl)Cl.O=S1OC2C(n3c4ccccc4c4ccccc43)COC[C@@H]2O1.O[C@@H]1C(n2c3ccccc3c3ccccc32)COC[C@@H]1O.[N-]=[N+]=N[C@@H]1COCC(n2c3ccccc3c3ccccc32)[C@H]1O.[N-]=[N+]=[N-].[Na+].c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C17H16N4O2.C17H18N2O2.C17H15NO4S.C17H17NO3.C17H15NO.C17H14O.C12H9N.C7H7ClO2S.C6H15N.C6H10O.CH4.Cl2OS.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;18-13-9-21-10-16(17(13)20)19-14-7-3-1-5-11(14)12-6-2-4-8-15(12)19;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;19-16-10-21-9-15(17(16)20)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;1-3-9-16-14(7-1)15-8-2-4-10-17(15)18(16)13-6-5-11-19-12-13;18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3;1-6-3-2-4-7-5-6;;1-4(2)3;1-3-2;/h1-8,13,16-17,22H,9-10H2;1-8,13,16-17,20H,9-10,18H2;1-8,15-17H,9-10H2;1-8,15-17,19-20H,9-10H2;1-10,13H,11-12H2;1-14H;1-8,13H;2-5H,1H3;4-6H2,1-3H3;2-3,6H,4-5H2,1H3;1H4;;;/q;;;;;;;;;;;;-1;+1/b;;;;;13-11+,14-12+;;;;;;;;/t2*13-,16?,17+;15?,16-,17?,23?;15?,16-,17+;;;;;;;;;;/m1100........../s1
InChIKeyQVYUPQFJGYLYHJ-DUGZYEBWSA-N
MW2444.22 g/mol
LogP25.53
Rot. Bonds14

About sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide

sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide (PubChem CID 160766658) has the molecular formula C134H140Cl3N14NaO17S3 and a molecular weight of 2444.22 g/mol. Its IUPAC name is sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide.

Molecular Properties

Compound Namesodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide
PubChem CID160766658
Molecular FormulaC134H140Cl3N14NaO17S3
Molecular Weight2444.22 g/mol
Exact Mass2440.86
IUPAC Namesodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide
SMILESC.C1=CC(n2c3ccccc3c3ccccc32)COC1.CC1C=CCOC1.CCN(CC)CC.Cc1ccc(S(=O)(=O)Cl)cc1.N[C@@H]1COCC(n2c3ccccc3c3ccccc32)[C@H]1O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=S(Cl)Cl.O=S1OC2C(n3c4ccccc4c4ccccc43)COC[C@@H]2O1.O[C@@H]1C(n2c3ccccc3c3ccccc32)COC[C@@H]1O.[N-]=[N+]=N[C@@H]1COCC(n2c3ccccc3c3ccccc32)[C@H]1O.[N-]=[N+]=[N-].[Na+].c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C17H16N4O2.C17H18N2O2.C17H15NO4S.C17H17NO3.C17H15NO.C17H14O.C12H9N.C7H7ClO2S.C6H15N.C6H10O.CH4.Cl2OS.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;18-13-9-21-10-16(17(13)20)19-14-7-3-1-5-11(14)12-6-2-4-8-15(12)19;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;19-16-10-21-9-15(17(16)20)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;1-3-9-16-14(7-1)15-8-2-4-10-17(15)18(16)13-6-5-11-19-12-13;18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3;1-6-3-2-4-7-5-6;;1-4(2)3;1-3-2;/h1-8,13,16-17,22H,9-10H2;1-8,13,16-17,20H,9-10,18H2;1-8,15-17H,9-10H2;1-8,15-17,19-20H,9-10H2;1-10,13H,11-12H2;1-14H;1-8,13H;2-5H,1H3;4-6H2,1-3H3;2-3,6H,4-5H2,1H3;1H4;;;/q;;;;;;;;;;;;-1;+1/b;;;;;13-11+,14-12+;;;;;;;;/t2*13-,16?,17+;15?,16-,17?,23?;15?,16-,17+;;;;;;;;;;/m1100........../s1
InChIKeyQVYUPQFJGYLYHJ-DUGZYEBWSA-N
XLogP25.53
TPSA417.27 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms172
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002444.22
LogP ≤ 525.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide?
The IUPAC name of sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide (CID 160766658) is sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide.
What is the SMILES notation for sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide?
The canonical SMILES for sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide is C.C1=CC(n2c3ccccc3c3ccccc32)COC1.CC1C=CCOC1.CCN(CC)CC.Cc1ccc(S(=O)(=O)Cl)cc1.N[C@@H]1COCC(n2c3ccccc3c3ccccc32)[C@H]1O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=S(Cl)Cl.O=S1OC2C(n3c4ccccc4c4ccccc43)COC[C@@H]2O1.O[C@@H]1C(n2c3ccccc3c3ccccc32)COC[C@@H]1O.[N-]=[N+]=N[C@@H]1COCC(n2c3ccccc3c3ccccc32)[C@H]1O.[N-]=[N+]=[N-].[Na+].c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide?
The InChIKey is QVYUPQFJGYLYHJ-DUGZYEBWSA-N. The full InChI is InChI=1S/C17H16N4O2.C17H18N2O2.C17H15NO4S.C17H17NO3.C17H15NO.C17H14O.C12H9N.C7H7ClO2S.C6H15N.C6H10O.CH4.Cl2OS.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;18-13-9-21-10-16(17(13)20)19-14-7-3-1-5-11(14)12-6-2-4-8-15(12)19;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;19-16-10-21-9-15(17(16)20)18-13-7-3-1-5-11(13)12-6-2-4-8-14(12)18;1-3-9-16-14(7-1)15-8-2-4-10-17(15)18(16)13-6-5-11-19-12-13;18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3;1-6-3-2-4-7-5-6;;1-4(2)3;1-3-2;/h1-8,13,16-17,22H,9-10H2;1-8,13,16-17,20H,9-10,18H2;1-8,15-17H,9-10H2;1-8,15-17,19-20H,9-10H2;1-10,13H,11-12H2;1-14H;1-8,13H;2-5H,1H3;4-6H2,1-3H3;2-3,6H,4-5H2,1H3;1H4;;;/q;;;;;;;;;;;;-1;+1/b;;;;;13-11+,14-12+;;;;;;;;/t2*13-,16?,17+;15?,16-,17?,23?;15?,16-,17+;;;;;;;;;;/m1100........../s1.
What are the key properties of sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide?
sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide has a molecular weight of 2444.22 g/mol, XLogP of 25.53, 14 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3aS)-7-carbazol-9-yl-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4S)-3-amino-5-carbazol-9-yloxan-4-ol;(3R,4R)-3-azido-5-carbazol-9-yloxan-4-ol;9H-carbazole;(3S,4R)-5-carbazol-9-yloxane-3,4-diol;N,N-diethylethanamine;9-(3,6-dihydro-2H-pyran-3-yl)carbazole;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;methane;4-methylbenzenesulfonyl chloride;3-methyl-3,6-dihydro-2H-pyran;thionyl dichloride;azide is sourced from PubChem (CID 160766658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).