1-decyl-2-methylbenzo[cd]indol-1-ium

C22H30N+ — CID 176858093

IUPAC1-decyl-2-methylbenzo[cd]indol-1-ium
SMILESCCCCCCCCCC[N+]1=C(C)c2cccc3cccc1c23
InChIInChI=1S/C22H30N/c1-3-4-5-6-7-8-9-10-17-23-18(2)20-15-11-13-19-14-12-16-21(23)22(19)20/h11-16H,3-10,17H2,1-2H3/q+1
InChIKeyISNJUSVIHMRILM-UHFFFAOYSA-N
MW308.49 g/mol
LogP6.45
Rot. Bonds9

About 1-decyl-2-methylbenzo[cd]indol-1-ium

1-decyl-2-methylbenzo[cd]indol-1-ium (PubChem CID 176858093) has the molecular formula C22H30N+ and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-decyl-2-methylbenzo[cd]indol-1-ium.

Molecular Properties

Compound Name1-decyl-2-methylbenzo[cd]indol-1-ium
PubChem CID176858093
Molecular FormulaC22H30N+
Molecular Weight308.49 g/mol
Exact Mass308.24
IUPAC Name1-decyl-2-methylbenzo[cd]indol-1-ium
SMILESCCCCCCCCCC[N+]1=C(C)c2cccc3cccc1c23
InChIInChI=1S/C22H30N/c1-3-4-5-6-7-8-9-10-17-23-18(2)20-15-11-13-19-14-12-16-21(23)22(19)20/h11-16H,3-10,17H2,1-2H3/q+1
InChIKeyISNJUSVIHMRILM-UHFFFAOYSA-N
XLogP6.45
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate
CID 176858092
4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol
CID 142495721
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 171140310
2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210
2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419
diethyl 6-octyl-5,7-dioxo-6-azapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2(10),3,8,11,13,15(19),16-octaene-3,9-dicarboxylate
CID 102264401
12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene
CID 102026640
3-decyl-1-hexyl-2-methyl-3-octylindol-1-ium iodide
CID 139451051
(2E)-2-[(2Z)-2-[2-(4-methylphenyl)sulfanyl-3-[(E)-2-(1-octylbenzo[cd]indol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-octylbenzo[cd]indole
CID 177419975
10-octadecylacridin-10-ium
CID 19067410

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2-methylbenzo[cd]indol-1-ium?
The IUPAC name of 1-decyl-2-methylbenzo[cd]indol-1-ium (CID 176858093) is 1-decyl-2-methylbenzo[cd]indol-1-ium.
What is the SMILES notation for 1-decyl-2-methylbenzo[cd]indol-1-ium?
The canonical SMILES for 1-decyl-2-methylbenzo[cd]indol-1-ium is CCCCCCCCCC[N+]1=C(C)c2cccc3cccc1c23.
What is the InChIKey of 1-decyl-2-methylbenzo[cd]indol-1-ium?
The InChIKey is ISNJUSVIHMRILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N/c1-3-4-5-6-7-8-9-10-17-23-18(2)20-15-11-13-19-14-12-16-21(23)22(19)20/h11-16H,3-10,17H2,1-2H3/q+1.
What are the key properties of 1-decyl-2-methylbenzo[cd]indol-1-ium?
1-decyl-2-methylbenzo[cd]indol-1-ium has a molecular weight of 308.49 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2-methylbenzo[cd]indol-1-ium is sourced from PubChem (CID 176858093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).