6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium

C29H42NS+ — CID 166611276

IUPAC6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium
SMILESCCCCCCCCC[n+]1c(C)ccc2cc(-c3ccc(CCCCCC)s3)ccc21
InChIInChI=1S/C29H42NS/c1-4-6-8-10-11-12-14-22-30-24(3)16-17-25-23-26(18-20-28(25)30)29-21-19-27(31-29)15-13-9-7-5-2/h16-21,23H,4-15,22H2,1-3H3/q+1
InChIKeyMRAVFWSAGKLCPS-UHFFFAOYSA-N
MW436.73 g/mol
LogP9.04
Rot. Bonds14

About 6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium

6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium (PubChem CID 166611276) has the molecular formula C29H42NS+ and a molecular weight of 436.73 g/mol. Its IUPAC name is 6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium.

Molecular Properties

Compound Name6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium
PubChem CID166611276
Molecular FormulaC29H42NS+
Molecular Weight436.73 g/mol
Exact Mass436.30
IUPAC Name6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium
SMILESCCCCCCCCC[n+]1c(C)ccc2cc(-c3ccc(CCCCCC)s3)ccc21
InChIInChI=1S/C29H42NS/c1-4-6-8-10-11-12-14-22-30-24(3)16-17-25-23-26(18-20-28(25)30)29-21-19-27(31-29)15-13-9-7-5-2/h16-21,23H,4-15,22H2,1-3H3/q+1
InChIKeyMRAVFWSAGKLCPS-UHFFFAOYSA-N
XLogP9.04
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.73
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-hexyl-5-[5-[5-[5-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 72567089
7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149902
5,17-bis(5-octylthiophen-2-yl)-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 118288601
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
6,17-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285666
2,5-diheptylthiophene
CID 607114
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939

Frequently Asked Questions

What is the IUPAC name of 6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium?
The IUPAC name of 6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium (CID 166611276) is 6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium.
What is the SMILES notation for 6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium?
The canonical SMILES for 6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium is CCCCCCCCC[n+]1c(C)ccc2cc(-c3ccc(CCCCCC)s3)ccc21.
What is the InChIKey of 6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium?
The InChIKey is MRAVFWSAGKLCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42NS/c1-4-6-8-10-11-12-14-22-30-24(3)16-17-25-23-26(18-20-28(25)30)29-21-19-27(31-29)15-13-9-7-5-2/h16-21,23H,4-15,22H2,1-3H3/q+1.
What are the key properties of 6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium?
6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium has a molecular weight of 436.73 g/mol, XLogP of 9.04, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hexylthiophen-2-yl)-2-methyl-1-nonylquinolin-1-ium is sourced from PubChem (CID 166611276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).