butane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide

C32H36N2O4S — CID 140733490

IUPACbutane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide
SMILESC=CC=CC(C1=Cc2ccc3ccccc3c2[NH+]1NC(=O)Cc1ccccc1)=C(C)C.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C28H26N2O.C4H10O3S/c1-4-5-14-24(20(2)3)26-19-23-17-16-22-13-9-10-15-25(22)28(23)30(26)29-27(31)18-21-11-7-6-8-12-21;1-2-3-4-8(5,6)7/h4-17,19H,1,18H2,2-3H3,(H,29,31);2-4H2,1H3,(H,5,6,7)
InChIKeyOHROMMXCGKJWEF-UHFFFAOYSA-N
MW544.72 g/mol
LogP5.39
Rot. Bonds9

About butane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide

butane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide (PubChem CID 140733490) has the molecular formula C32H36N2O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is butane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Namebutane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide
PubChem CID140733490
Molecular FormulaC32H36N2O4S
Molecular Weight544.72 g/mol
Exact Mass544.24
IUPAC Namebutane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide
SMILESC=CC=CC(C1=Cc2ccc3ccccc3c2[NH+]1NC(=O)Cc1ccccc1)=C(C)C.CCCCS(=O)(=O)[O-]
InChIInChI=1S/C28H26N2O.C4H10O3S/c1-4-5-14-24(20(2)3)26-19-23-17-16-22-13-9-10-15-25(22)28(23)30(26)29-27(31)18-21-11-7-6-8-12-21;1-2-3-4-8(5,6)7/h4-17,19H,1,18H2,2-3H3,(H,29,31);2-4H2,1H3,(H,5,6,7)
InChIKeyOHROMMXCGKJWEF-UHFFFAOYSA-N
XLogP5.39
TPSA90.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylhepta-2,4,6-trien-3-yl)benzo[g]indol-1-yl]-2-phenylacetamide
CID 140733491
2-[(2-phenylacetyl)amino]ethanesulfonate
CID 2179692
butane-1-sulfonate;dodecane-1-sulfonate;ethanesulfonate;hexadecane-1-sulfonate;hexane-1-sulfonate;octane-1-sulfonate;hexakis(triphenylsulfanium)
CID 159975545
benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate
CID 19834289
benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
N-(2-phenylacetyl)octadecanamide
CID 175258087
N-benzylundecanamide
CID 5078198
lithium butane-1-sulfonate
CID 23684871
(E)-2-methyl-3-(2-methylnaphthalen-1-yl)prop-2-enoic acid
CID 170873203
ethylbenzene;(3Z)-5-methylideneocta-1,3-diene
CID 142937087
sodium 1-pentylnaphthalene-2-sulfonate
CID 101315157
(E)-N-benzyloct-3-enamide
CID 14875642

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide?
The IUPAC name of butane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide (CID 140733490) is butane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide.
What is the SMILES notation for butane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide?
The canonical SMILES for butane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide is C=CC=CC(C1=Cc2ccc3ccccc3c2[NH+]1NC(=O)Cc1ccccc1)=C(C)C.CCCCS(=O)(=O)[O-].
What is the InChIKey of butane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide?
The InChIKey is OHROMMXCGKJWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O.C4H10O3S/c1-4-5-14-24(20(2)3)26-19-23-17-16-22-13-9-10-15-25(22)28(23)30(26)29-27(31)18-21-11-7-6-8-12-21;1-2-3-4-8(5,6)7/h4-17,19H,1,18H2,2-3H3,(H,29,31);2-4H2,1H3,(H,5,6,7).
What are the key properties of butane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide?
butane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide has a molecular weight of 544.72 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;N-[2-(2-methylhepta-2,4,6-trien-3-yl)-1H-benzo[g]indol-1-ium-1-yl]-2-phenylacetamide is sourced from PubChem (CID 140733490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).