1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate

C18H19NO5S — CID 177085655

IUPAC1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate
SMILESCC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])c3cccc1c23
InChIInChI=1S/C18H19NO5S/c1-12-13-6-5-7-14-16(25(22,23)24)10-9-15(18(13)14)19(12)11-4-2-3-8-17(20)21/h5-7,9-10H,2-4,8,11H2,1H3,(H-,20,21,22,23,24)
InChIKeyLOUIMQPAWXBADO-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.86
Rot. Bonds7

About 1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate

1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate (PubChem CID 177085655) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate.

Molecular Properties

Compound Name1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate
PubChem CID177085655
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate
SMILESCC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])c3cccc1c23
InChIInChI=1S/C18H19NO5S/c1-12-13-6-5-7-14-16(25(22,23)24)10-9-15(18(13)14)19(12)11-4-2-3-8-17(20)21/h5-7,9-10H,2-4,8,11H2,1H3,(H-,20,21,22,23,24)
InChIKeyLOUIMQPAWXBADO-UHFFFAOYSA-N
XLogP2.86
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[6-methyl-2-(2-methylprop-1-enyl)benzo[cd]indol-1-ium-1-yl]butanoic acid
CID 161002607
1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate
CID 22924831
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
6-(1,1,2-trimethyl-8-sulfobenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 123963457
4,5-dimethylnaphthalene-1-sulfonate
CID 54458023
1-(5-carboxypentyl)-1,2-dimethyl-8-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate
CID 59855473
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
1-(5-carboxypentyl)-2,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
CID 172756215
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
3-[6-[3-carboxypropyl(methyl)sulfamoyl]-1,1,2-trimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
CID 153438414

Frequently Asked Questions

What is the IUPAC name of 1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate?
The IUPAC name of 1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate (CID 177085655) is 1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate.
What is the SMILES notation for 1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate?
The canonical SMILES for 1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate is CC1=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)[O-])c3cccc1c23.
What is the InChIKey of 1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate?
The InChIKey is LOUIMQPAWXBADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12-13-6-5-7-14-16(25(22,23)24)10-9-15(18(13)14)19(12)11-4-2-3-8-17(20)21/h5-7,9-10H,2-4,8,11H2,1H3,(H-,20,21,22,23,24).
What are the key properties of 1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate?
1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate has a molecular weight of 361.42 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate is sourced from PubChem (CID 177085655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).