[2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium

C33H37N2O9S2+ — CID 144616737

IUPAC[2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium
SMILESC=C(/C=C/C=C/N(C(C)=O)c1ccccc1)C(C)(Cc1ccc(C(=O)O)cc1)c1cc(S(=O)(=O)O)ccc1[NH2+]CCCS(=O)(=O)O
InChIInChI=1S/C33H36N2O9S2/c1-24(10-7-8-20-35(25(2)36)28-11-5-4-6-12-28)33(3,23-26-13-15-27(16-14-26)32(37)38)30-22-29(46(42,43)44)17-18-31(30)34-19-9-21-45(39,40)41/h4-8,10-18,20,22,34H,1,9,19,21,23H2,2-3H3,(H,37,38)(H,39,40,41)(H,42,43,44)/p+1/b10-7+,20-8+
InChIKeyUWEKZAPWVLROOR-KEINTQJTSA-O
MW669.80 g/mol
LogP4.28
Rot. Bonds15

About [2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium

[2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium (PubChem CID 144616737) has the molecular formula C33H37N2O9S2+ and a molecular weight of 669.80 g/mol. Its IUPAC name is [2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name[2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium
PubChem CID144616737
Molecular FormulaC33H37N2O9S2+
Molecular Weight669.80 g/mol
Exact Mass669.19
IUPAC Name[2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium
SMILESC=C(/C=C/C=C/N(C(C)=O)c1ccccc1)C(C)(Cc1ccc(C(=O)O)cc1)c1cc(S(=O)(=O)O)ccc1[NH2+]CCCS(=O)(=O)O
InChIInChI=1S/C33H36N2O9S2/c1-24(10-7-8-20-35(25(2)36)28-11-5-4-6-12-28)33(3,23-26-13-15-27(16-14-26)32(37)38)30-22-29(46(42,43)44)17-18-31(30)34-19-9-21-45(39,40)41/h4-8,10-18,20,22,34H,1,9,19,21,23H2,2-3H3,(H,37,38)(H,39,40,41)(H,42,43,44)/p+1/b10-7+,20-8+
InChIKeyUWEKZAPWVLROOR-KEINTQJTSA-O
XLogP4.28
TPSA182.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.80
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-3-yl]methyl]benzoic acid
CID 123298654
4-[2-[4-(N-acetylanilino)buta-1,3-dienyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-3-yl]benzoic acid
CID 123900661
2-[4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 75213196
3-[(4E,6E)-7-(N-acetylanilino)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-[5-carboxypentyl(methyl)amino]benzenesulfinate
CID 129078494
4-[[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]methyl]benzoic acid
CID 177490381
3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 5344713
6-[(2E)-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-2-[(2E,4E)-7-methyl-6-methylidene-7-(2-methyl-5-sulfophenyl)-10-sulfodeca-2,4-dienylidene]-5-sulfoindol-1-yl]hexanoic acid
CID 121427215
disodium;2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1-[(4-methoxycarbonylphenyl)methyl]-1-methyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-6,8-disulfonate
CID 177071058
3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
CID 6260178
(2E)-1-ethyl-3-(2-methoxyethyl)-3-methyl-2-[(E)-5-methyl-4-methylidene-5-(2-methyl-5-sulfophenyl)-8-sulfooct-2-enylidene]indole-5-sulfonic acid
CID 90397155
(2E)-1-(2-methoxyethyl)-2-[(E)-5-[5-(2-methoxyethyl)-2-methylphenyl]-5-methyl-4-methylidene-8-sulfooct-2-enylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 90397159
(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

Frequently Asked Questions

What is the IUPAC name of [2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium?
The IUPAC name of [2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium (CID 144616737) is [2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for [2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium?
The canonical SMILES for [2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium is C=C(/C=C/C=C/N(C(C)=O)c1ccccc1)C(C)(Cc1ccc(C(=O)O)cc1)c1cc(S(=O)(=O)O)ccc1[NH2+]CCCS(=O)(=O)O.
What is the InChIKey of [2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium?
The InChIKey is UWEKZAPWVLROOR-KEINTQJTSA-O. The full InChI is InChI=1S/C33H36N2O9S2/c1-24(10-7-8-20-35(25(2)36)28-11-5-4-6-12-28)33(3,23-26-13-15-27(16-14-26)32(37)38)30-22-29(46(42,43)44)17-18-31(30)34-19-9-21-45(39,40)41/h4-8,10-18,20,22,34H,1,9,19,21,23H2,2-3H3,(H,37,38)(H,39,40,41)(H,42,43,44)/p+1/b10-7+,20-8+.
What are the key properties of [2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium?
[2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium has a molecular weight of 669.80 g/mol, XLogP of 4.28, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4E,6E)-7-(N-acetylanilino)-1-(4-carboxyphenyl)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]-4-sulfophenyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 144616737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).