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

C22H30ClNO4 — CID 176858092

IUPAC1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate
SMILESCCCCCCCCCC[N+]1=C(C)c2cccc3cccc1c23.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H30N.ClHO4/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;2-1(3,4)5/h11-16H,3-10,17H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKBKKJEFXGUAEDH-UHFFFAOYSA-M
MW407.94 g/mol
LogP1.69
Rot. Bonds9

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

1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate (PubChem CID 176858092) has the molecular formula C22H30ClNO4 and a molecular weight of 407.94 g/mol. Its IUPAC name is 1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate.

Molecular Properties

Compound Name1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate
PubChem CID176858092
Molecular FormulaC22H30ClNO4
Molecular Weight407.94 g/mol
Exact Mass407.19
IUPAC Name1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate
SMILESCCCCCCCCCC[N+]1=C(C)c2cccc3cccc1c23.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H30N.ClHO4/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;2-1(3,4)5/h11-16H,3-10,17H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyKBKKJEFXGUAEDH-UHFFFAOYSA-M
XLogP1.69
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 51.69
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-decyl-2-methylbenzo[cd]indol-1-ium
CID 176858093
4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol
CID 142495721
1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate
CID 177085655
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

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate?
The IUPAC name of 1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate (CID 176858092) is 1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate.
What is the SMILES notation for 1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate?
The canonical SMILES for 1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate is CCCCCCCCCC[N+]1=C(C)c2cccc3cccc1c23.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate?
The InChIKey is KBKKJEFXGUAEDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30N.ClHO4/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;2-1(3,4)5/h11-16H,3-10,17H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate?
1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate has a molecular weight of 407.94 g/mol, XLogP of 1.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate is sourced from PubChem (CID 176858092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).