1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium

C22H30N+ — CID 91467125

IUPAC1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium
SMILESCCCCC[N+]1=C(C)C(C)(C)c2c1ccc1c(C)cc(C)cc21
InChIInChI=1S/C22H30N/c1-7-8-9-12-23-17(4)22(5,6)21-19-14-15(2)13-16(3)18(19)10-11-20(21)23/h10-11,13-14H,7-9,12H2,1-6H3/q+1
InChIKeyKUAPGNORUZLMSR-UHFFFAOYSA-N
MW308.49 g/mol
LogP6.04
Rot. Bonds4

About 1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium

1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium (PubChem CID 91467125) has the molecular formula C22H30N+ and a molecular weight of 308.49 g/mol. Its IUPAC name is 1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium
PubChem CID91467125
Molecular FormulaC22H30N+
Molecular Weight308.49 g/mol
Exact Mass308.24
IUPAC Name1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium
SMILESCCCCC[N+]1=C(C)C(C)(C)c2c1ccc1c(C)cc(C)cc21
InChIInChI=1S/C22H30N/c1-7-8-9-12-23-17(4)22(5,6)21-19-14-15(2)13-16(3)18(19)10-11-20(21)23/h10-11,13-14H,7-9,12H2,1-6H3/q+1
InChIKeyKUAPGNORUZLMSR-UHFFFAOYSA-N
XLogP6.04
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 56.04
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

1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
CID 46784039
1,1,2-trimethyl-3-(4-sulfanylbutyl)benzo[e]indol-3-ium-7-ol
CID 90927708
2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419
2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210
5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
CID 20650910
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 23283828
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
3-(10-bromodecyl)-1,1,2-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
CID 53260911
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066

Frequently Asked Questions

What is the IUPAC name of 1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium?
The IUPAC name of 1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium (CID 91467125) is 1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium.
What is the SMILES notation for 1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium?
The canonical SMILES for 1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium is CCCCC[N+]1=C(C)C(C)(C)c2c1ccc1c(C)cc(C)cc21.
What is the InChIKey of 1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium?
The InChIKey is KUAPGNORUZLMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N/c1-7-8-9-12-23-17(4)22(5,6)21-19-14-15(2)13-16(3)18(19)10-11-20(21)23/h10-11,13-14H,7-9,12H2,1-6H3/q+1.
What are the key properties of 1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium?
1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium has a molecular weight of 308.49 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,6,8-pentamethyl-3-pentylbenzo[e]indol-3-ium is sourced from PubChem (CID 91467125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).