2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid

C30H32N2O9S2 — CID 138485297

IUPAC2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(CC(C)C)ccc3C(=O)O)c3cc4c(c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O)NC(C)(C)CC4C
InChIInChI=1S/C30H32N2O9S2/c1-14(2)10-16-6-7-17(29(33)34)20(11-16)23-18-8-9-22(31)27(42(35,36)37)25(18)41-26-21(23)12-19-15(3)13-30(4,5)32-24(19)28(26)43(38,39)40/h6-9,11-12,14-15,31-32H,10,13H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/b31-22+
InChIKeyCTVIXXSAAGHJDD-DFKUXCBWSA-N
MW628.73 g/mol
LogP5.77
Rot. Bonds6

About 2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid

2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid (PubChem CID 138485297) has the molecular formula C30H32N2O9S2 and a molecular weight of 628.73 g/mol. Its IUPAC name is 2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid
PubChem CID138485297
Molecular FormulaC30H32N2O9S2
Molecular Weight628.73 g/mol
Exact Mass628.15
IUPAC Name2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(CC(C)C)ccc3C(=O)O)c3cc4c(c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O)NC(C)(C)CC4C
InChIInChI=1S/C30H32N2O9S2/c1-14(2)10-16-6-7-17(29(33)34)20(11-16)23-18-8-9-22(31)27(42(35,36)37)25(18)41-26-21(23)12-19-15(3)13-30(4,5)32-24(19)28(26)43(38,39)40/h6-9,11-12,14-15,31-32H,10,13H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/b31-22+
InChIKeyCTVIXXSAAGHJDD-DFKUXCBWSA-N
XLogP5.77
TPSA195.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid?
The IUPAC name of 2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid (CID 138485297) is 2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid?
The canonical SMILES for 2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid is [H]/N=c1\ccc2c(-c3cc(CC(C)C)ccc3C(=O)O)c3cc4c(c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O)NC(C)(C)CC4C.
What is the InChIKey of 2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid?
The InChIKey is CTVIXXSAAGHJDD-DFKUXCBWSA-N. The full InChI is InChI=1S/C30H32N2O9S2/c1-14(2)10-16-6-7-17(29(33)34)20(11-16)23-18-8-9-22(31)27(42(35,36)37)25(18)41-26-21(23)12-19-15(3)13-30(4,5)32-24(19)28(26)43(38,39)40/h6-9,11-12,14-15,31-32H,10,13H2,1-5H3,(H,33,34)(H,35,36,37)(H,38,39,40)/b31-22+.
What are the key properties of 2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid?
2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid has a molecular weight of 628.73 g/mol, XLogP of 5.77, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-imino-2,2,4-trimethyl-10,12-disulfo-3,4-dihydro-1H-chromeno[3,2-g]quinolin-6-yl)-4-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 138485297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).