bis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate

C23H28Br2N6O10S2 — CID 21151428

IUPACbis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate
SMILESNC(=O)OCC1[NH+]=C(N)C2CCC(O)(O)[C@@]23NC(N)=[NH+][C@@H]13.O=S(=O)([O-])c1ccc(Br)cc1.O=S(=O)([O-])c1ccc(Br)cc1
InChIInChI=1S/C11H18N6O4.2C6H5BrO3S/c12-7-4-1-2-10(19,20)11(4)6(16-8(13)17-11)5(15-7)3-21-9(14)18;2*7-5-1-3-6(4-2-5)11(8,9)10/h4-6,19-20H,1-3H2,(H2,12,15)(H2,14,18)(H3,13,16,17);2*1-4H,(H,8,9,10)/t4?,5?,6-,11+;;/m0../s1
InChIKeyGXOXKRKECQTJQI-UXMVKIFVSA-N
MW772.45 g/mol
LogP-4.20
Rot. Bonds4

About bis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate

bis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate (PubChem CID 21151428) has the molecular formula C23H28Br2N6O10S2 and a molecular weight of 772.45 g/mol. Its IUPAC name is bis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate.

Molecular Properties

Compound Namebis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate
PubChem CID21151428
Molecular FormulaC23H28Br2N6O10S2
Molecular Weight772.45 g/mol
Exact Mass769.97
IUPAC Namebis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate
SMILESNC(=O)OCC1[NH+]=C(N)C2CCC(O)(O)[C@@]23NC(N)=[NH+][C@@H]13.O=S(=O)([O-])c1ccc(Br)cc1.O=S(=O)([O-])c1ccc(Br)cc1
InChIInChI=1S/C11H18N6O4.2C6H5BrO3S/c12-7-4-1-2-10(19,20)11(4)6(16-8(13)17-11)5(15-7)3-21-9(14)18;2*7-5-1-3-6(4-2-5)11(8,9)10/h4-6,19-20H,1-3H2,(H2,12,15)(H2,14,18)(H3,13,16,17);2*1-4H,(H,8,9,10)/t4?,5?,6-,11+;;/m0../s1
InChIKeyGXOXKRKECQTJQI-UXMVKIFVSA-N
XLogP-4.20
TPSA299.19 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.45
LogP ≤ 5-4.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate?
The IUPAC name of bis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate (CID 21151428) is bis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate.
What is the SMILES notation for bis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate?
The canonical SMILES for bis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate is NC(=O)OCC1[NH+]=C(N)C2CCC(O)(O)[C@@]23NC(N)=[NH+][C@@H]13.O=S(=O)([O-])c1ccc(Br)cc1.O=S(=O)([O-])c1ccc(Br)cc1.
What is the InChIKey of bis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate?
The InChIKey is GXOXKRKECQTJQI-UXMVKIFVSA-N. The full InChI is InChI=1S/C11H18N6O4.2C6H5BrO3S/c12-7-4-1-2-10(19,20)11(4)6(16-8(13)17-11)5(15-7)3-21-9(14)18;2*7-5-1-3-6(4-2-5)11(8,9)10/h4-6,19-20H,1-3H2,(H2,12,15)(H2,14,18)(H3,13,16,17);2*1-4H,(H,8,9,10)/t4?,5?,6-,11+;;/m0../s1.
What are the key properties of bis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate?
bis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate has a molecular weight of 772.45 g/mol, XLogP of -4.20, 4 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromobenzenesulfonate);[(1R,5S)-3,8-diamino-12,12-dihydroxy-2-aza-4,7-diazoniatricyclo[7.3.0.01,5]dodeca-3,7-dien-6-yl]methyl carbamate is sourced from PubChem (CID 21151428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).