6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol

C12H18N4O6S — CID 140555943

IUPAC6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol
SMILESNC1(N)C=C(S(=O)(=O)C2=CC(N)(N)C(O)(O)C=C2)C=CC1(O)O
InChIInChI=1S/C12H18N4O6S/c13-9(14)5-7(1-3-11(9,17)18)23(21,22)8-2-4-12(19,20)10(15,16)6-8/h1-6,17-20H,13-16H2
InChIKeyDLLZJVSBDOYVBC-UHFFFAOYSA-N
MW346.37 g/mol
LogP-4.10
Rot. Bonds2

About 6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol

6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol (PubChem CID 140555943) has the molecular formula C12H18N4O6S and a molecular weight of 346.37 g/mol. Its IUPAC name is 6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol
PubChem CID140555943
Molecular FormulaC12H18N4O6S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Name6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol
SMILESNC1(N)C=C(S(=O)(=O)C2=CC(N)(N)C(O)(O)C=C2)C=CC1(O)O
InChIInChI=1S/C12H18N4O6S/c13-9(14)5-7(1-3-11(9,17)18)23(21,22)8-2-4-12(19,20)10(15,16)6-8/h1-6,17-20H,13-16H2
InChIKeyDLLZJVSBDOYVBC-UHFFFAOYSA-N
XLogP-4.10
TPSA219.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.37
LogP ≤ 5-4.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonyl)-6,6-diphenylcyclohexa-2,4-diene-1,1-diol
CID 54465950
1,2-dihydroxycyclohexa-3,5-diene-1,2,4-trisulfonic acid
CID 19825486
3,3,6,6-tetramethylcycloocta-1,4,7-triene-1-sulfonamide
CID 123992831
4-(4-hydroxy-4-prop-2-enylcyclohexa-1,5-dien-1-yl)sulfonyl-1-prop-2-enylcyclohexa-2,4-dien-1-ol
CID 67914268
4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid
CID 88598414
4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide
CID 151149052
(E)-3-(3,3,4,4-tetrahydroxycyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 142701690
4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine
CID 134362928
3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide
CID 22450207
4-amino-4-(aminomethyl)cyclohexa-1,5-diene-1-sulfonamide;hydrochloride
CID 175046040
6,6-dihydroxy-3-phenyldiazenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 69345093
3-bromo-1-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 175868560

Frequently Asked Questions

What is the IUPAC name of 6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol (CID 140555943) is 6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol is NC1(N)C=C(S(=O)(=O)C2=CC(N)(N)C(O)(O)C=C2)C=CC1(O)O.
What is the InChIKey of 6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol?
The InChIKey is DLLZJVSBDOYVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O6S/c13-9(14)5-7(1-3-11(9,17)18)23(21,22)8-2-4-12(19,20)10(15,16)6-8/h1-6,17-20H,13-16H2.
What are the key properties of 6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol?
6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol has a molecular weight of 346.37 g/mol, XLogP of -4.10, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diamino-4-(3,3-diamino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 140555943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).