3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid

C32H35NO3S — CID 122536627

IUPAC3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid
SMILESC=C(/C=C/C=C/C=c1\c2cccc3cccc(c32)n1CCCC)C(C)(C)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C32H35NO3S/c1-6-7-21-33-29(27-16-11-14-25-15-12-18-30(33)31(25)27)17-10-8-9-13-24(3)32(4,5)28-22-26(37(34,35)36)20-19-23(28)2/h8-20,22H,3,6-7,21H2,1-2,4-5H3,(H,34,35,36)/b10-8+,13-9+,29-17+
InChIKeyBHJCVCLYYGSJLL-LSZAUOKYSA-N
MW513.70 g/mol
LogP7.30
Rot. Bonds9

About 3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid

3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid (PubChem CID 122536627) has the molecular formula C32H35NO3S and a molecular weight of 513.70 g/mol. Its IUPAC name is 3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid
PubChem CID122536627
Molecular FormulaC32H35NO3S
Molecular Weight513.70 g/mol
Exact Mass513.23
IUPAC Name3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid
SMILESC=C(/C=C/C=C/C=c1\c2cccc3cccc(c32)n1CCCC)C(C)(C)c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C32H35NO3S/c1-6-7-21-33-29(27-16-11-14-25-15-12-18-30(33)31(25)27)17-10-8-9-13-24(3)32(4,5)28-22-26(37(34,35)36)20-19-23(28)2/h8-20,22H,3,6-7,21H2,1-2,4-5H3,(H,34,35,36)/b10-8+,13-9+,29-17+
InChIKeyBHJCVCLYYGSJLL-LSZAUOKYSA-N
XLogP7.30
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid?
The IUPAC name of 3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid (CID 122536627) is 3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid is C=C(/C=C/C=C/C=c1\c2cccc3cccc(c32)n1CCCC)C(C)(C)c1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of 3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid?
The InChIKey is BHJCVCLYYGSJLL-LSZAUOKYSA-N. The full InChI is InChI=1S/C32H35NO3S/c1-6-7-21-33-29(27-16-11-14-25-15-12-18-30(33)31(25)27)17-10-8-9-13-24(3)32(4,5)28-22-26(37(34,35)36)20-19-23(28)2/h8-20,22H,3,6-7,21H2,1-2,4-5H3,(H,34,35,36)/b10-8+,13-9+,29-17+.
What are the key properties of 3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid?
3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid has a molecular weight of 513.70 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E,6E,8E)-8-(1-butylbenzo[cd]indol-2-ylidene)-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 122536627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).