6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid

C30H40N2O6S — CID 156871572

IUPAC6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid
SMILESCC1=CC(C)(C)N(CCCS(=O)(=O)O)c2cc3c(cc21)C=C1C(=C/C(=N/CCCCCC(=O)O)CC1(C)C)O3
InChIInChI=1S/C30H40N2O6S/c1-20-18-30(4,5)32(12-9-13-39(35,36)37)25-17-26-21(14-23(20)25)15-24-27(38-26)16-22(19-29(24,2)3)31-11-8-6-7-10-28(33)34/h14-18H,6-13,19H2,1-5H3,(H,33,34)(H,35,36,37)/b31-22-
InChIKeyYDSVYACQRWBHFW-VAMRJTSQSA-N
MW556.73 g/mol
LogP6.14
Rot. Bonds10

About 6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid

6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid (PubChem CID 156871572) has the molecular formula C30H40N2O6S and a molecular weight of 556.73 g/mol. Its IUPAC name is 6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid
PubChem CID156871572
Molecular FormulaC30H40N2O6S
Molecular Weight556.73 g/mol
Exact Mass556.26
IUPAC Name6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid
SMILESCC1=CC(C)(C)N(CCCS(=O)(=O)O)c2cc3c(cc21)C=C1C(=C/C(=N/CCCCCC(=O)O)CC1(C)C)O3
InChIInChI=1S/C30H40N2O6S/c1-20-18-30(4,5)32(12-9-13-39(35,36)37)25-17-26-21(14-23(20)25)15-24-27(38-26)16-22(19-29(24,2)3)31-11-8-6-7-10-28(33)34/h14-18H,6-13,19H2,1-5H3,(H,33,34)(H,35,36,37)/b31-22-
InChIKeyYDSVYACQRWBHFW-VAMRJTSQSA-N
XLogP6.14
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)-3,4-dihydropyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoic acid
CID 46218985
6-[4-[6,8,8-trimethyl-2-oxo-9-(3-sulfopropyl)pyrano[3,2-g]quinolin-3-yl]pyridin-1-ium-1-yl]hexanoate
CID 166638261
6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid
CID 160845239
6-[2-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 177495766
6-(1,2,2,4-tetramethylquinolin-6-yl)oxyhexanoic acid
CID 162352185
1-(5-carboxypentyl)-2-[3-[9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 147371457
6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123745982
(E,9E)-9-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)-5-methyl-6-methylidene-5-(2-methyl-5-sulfophenyl)non-7-enoic acid
CID 118504812
6-[2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 139031398
4-[6-ethyl-2,2,18,18-tetramethyl-16-(sulfomethyl)-19-aza-6-azoniapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5,9,11,13,15(20),16-octaen-19-yl]butanoic acid
CID 58350903
6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid
CID 168759119
6-[[(6E)-8,8-dimethyl-6-(pyridin-1-ium-2-ylmethylidene)-7H-xanthen-3-yl]-ethylamino]hexanoic acid chloride
CID 168860902

Frequently Asked Questions

What is the IUPAC name of 6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid?
The IUPAC name of 6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid (CID 156871572) is 6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid.
What is the SMILES notation for 6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid?
The canonical SMILES for 6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid is CC1=CC(C)(C)N(CCCS(=O)(=O)O)c2cc3c(cc21)C=C1C(=C/C(=N/CCCCCC(=O)O)CC1(C)C)O3.
What is the InChIKey of 6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid?
The InChIKey is YDSVYACQRWBHFW-VAMRJTSQSA-N. The full InChI is InChI=1S/C30H40N2O6S/c1-20-18-30(4,5)32(12-9-13-39(35,36)37)25-17-26-21(14-23(20)25)15-24-27(38-26)16-22(19-29(24,2)3)31-11-8-6-7-10-28(33)34/h14-18H,6-13,19H2,1-5H3,(H,33,34)(H,35,36,37)/b31-22-.
What are the key properties of 6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid?
6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid has a molecular weight of 556.73 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,2,4,7,7-pentamethyl-1-(3-sulfopropyl)-8H-chromeno[3,2-g]quinolin-9-ylidene]amino]hexanoic acid is sourced from PubChem (CID 156871572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).