(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

C41H45NO6S — CID 118504812

IUPAC(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
SMILESC=C(/C=C/C=C1\C=C(c2ccccc2)Oc2cc3c(cc21)C(C)=CC(C)(C)N3CC)C(C)(CCCC(=O)O)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C41H45NO6S/c1-8-42-36-25-38-34(24-33(36)28(3)26-40(42,5)6)31(22-37(48-38)30-15-10-9-11-16-30)17-12-14-29(4)41(7,21-13-18-39(43)44)35-23-32(49(45,46)47)20-19-27(35)2/h9-12,14-17,19-20,22-26H,4,8,13,18,21H2,1-3,5-7H3,(H,43,44)(H,45,46,47)/b14-12+,31-17+
InChIKeyUHABRJHJGZWRAE-OSBMDHLSSA-N
MW679.88 g/mol
LogP9.41
Rot. Bonds11

About (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

(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 (PubChem CID 118504812) has the molecular formula C41H45NO6S and a molecular weight of 679.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118504812
Molecular FormulaC41H45NO6S
Molecular Weight679.88 g/mol
Exact Mass679.30
IUPAC Name(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
SMILESC=C(/C=C/C=C1\C=C(c2ccccc2)Oc2cc3c(cc21)C(C)=CC(C)(C)N3CC)C(C)(CCCC(=O)O)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C41H45NO6S/c1-8-42-36-25-38-34(24-33(36)28(3)26-40(42,5)6)31(22-37(48-38)30-15-10-9-11-16-30)17-12-14-29(4)41(7,21-13-18-39(43)44)35-23-32(49(45,46)47)20-19-27(35)2/h9-12,14-17,19-20,22-26H,4,8,13,18,21H2,1-3,5-7H3,(H,43,44)(H,45,46,47)/b14-12+,31-17+
InChIKeyUHABRJHJGZWRAE-OSBMDHLSSA-N
XLogP9.41
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.88
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C=C/C=C1\C=C(c2ccccc2)Oc2cc3c(cc21)C(C)=CC(C)(C)N3CC)C(C)(CCCC(=O)O)c1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of (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?
The InChIKey is UHABRJHJGZWRAE-OSBMDHLSSA-N. The full InChI is InChI=1S/C41H45NO6S/c1-8-42-36-25-38-34(24-33(36)28(3)26-40(42,5)6)31(22-37(48-38)30-15-10-9-11-16-30)17-12-14-29(4)41(7,21-13-18-39(43)44)35-23-32(49(45,46)47)20-19-27(35)2/h9-12,14-17,19-20,22-26H,4,8,13,18,21H2,1-3,5-7H3,(H,43,44)(H,45,46,47)/b14-12+,31-17+.
What are the key properties of (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?
(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 has a molecular weight of 679.88 g/mol, XLogP of 9.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118504812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).