10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium

C44H50N2+2 — CID 123357312

IUPAC10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium
SMILESCCCCc1ccc2c(c1)-c1cccc[n+]1C(=Cc1ccccc1-c1ccc(-c3cccc(CC(C)C)c3)c[n+]1C)C2(CC)CC
InChIInChI=1S/C44H50N2/c1-7-10-16-33-22-24-40-39(29-33)42-21-13-14-26-46(42)43(44(40,8-2)9-3)30-36-18-11-12-20-38(36)41-25-23-37(31-45(41)6)35-19-15-17-34(28-35)27-32(4)5/h11-15,17-26,28-32H,7-10,16,27H2,1-6H3/q+2
InChIKeyNSVWPIKDMFREKU-UHFFFAOYSA-N
MW606.90 g/mol
LogP10.41
Rot. Bonds10

About 10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium

10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium (PubChem CID 123357312) has the molecular formula C44H50N2+2 and a molecular weight of 606.90 g/mol. Its IUPAC name is 10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium
PubChem CID123357312
Molecular FormulaC44H50N2+2
Molecular Weight606.90 g/mol
Exact Mass606.40
IUPAC Name10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium
SMILESCCCCc1ccc2c(c1)-c1cccc[n+]1C(=Cc1ccccc1-c1ccc(-c3cccc(CC(C)C)c3)c[n+]1C)C2(CC)CC
InChIInChI=1S/C44H50N2/c1-7-10-16-33-22-24-40-39(29-33)42-21-13-14-26-46(42)43(44(40,8-2)9-3)30-36-18-11-12-20-38(36)41-25-23-37(31-45(41)6)35-19-15-17-34(28-35)27-32(4)5/h11-15,17-26,28-32H,7-10,16,27H2,1-6H3/q+2
InChIKeyNSVWPIKDMFREKU-UHFFFAOYSA-N
XLogP10.41
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.90
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium with MolForge

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Launch Full Analysis

Related Compounds

2-butyl-7,7-diethyl-6-methylidenebenzo[a]quinolizin-5-ium
CID 123556563
2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium
CID 170134321
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
10-[3-[3-(4-butylphenyl)-5-phenylphenyl]phenyl]-7,7-diethyl-6H-benzo[a]quinolizin-5-ium
CID 123975519
5-(4-ethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-propan-2-ylphenyl)pyridin-1-ium
CID 159467188
1-butyl-2-(3-butylphenyl)benzene
CID 142022154
5-butyl-1-methyl-2-naphthalen-1-ylpyridin-1-ium
CID 10408854
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 156646962
10-butyl-3,6,7-triethyl-6-methyl-7-[(3-phenylbenzo[a]quinolizin-5-ium-7-yl)methyl]benzo[a]quinolizin-5-ium
CID 123820149
3-butyl-9,9-diethyl-8-methylideneisoquinolino[1,2-a]isoquinolin-7-ium
CID 123306134
10-[3-[3-[3-(3-butylphenyl)-5-phenylphenyl]-5-phenylphenyl]phenyl]-6-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123432091

Frequently Asked Questions

What is the IUPAC name of 10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium?
The IUPAC name of 10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium (CID 123357312) is 10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium.
What is the SMILES notation for 10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium?
The canonical SMILES for 10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium is CCCCc1ccc2c(c1)-c1cccc[n+]1C(=Cc1ccccc1-c1ccc(-c3cccc(CC(C)C)c3)c[n+]1C)C2(CC)CC.
What is the InChIKey of 10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium?
The InChIKey is NSVWPIKDMFREKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N2/c1-7-10-16-33-22-24-40-39(29-33)42-21-13-14-26-46(42)43(44(40,8-2)9-3)30-36-18-11-12-20-38(36)41-25-23-37(31-45(41)6)35-19-15-17-34(28-35)27-32(4)5/h11-15,17-26,28-32H,7-10,16,27H2,1-6H3/q+2.
What are the key properties of 10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium?
10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium has a molecular weight of 606.90 g/mol, XLogP of 10.41, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-7,7-diethyl-6-[[2-[1-methyl-5-[3-(2-methylpropyl)phenyl]pyridin-1-ium-2-yl]phenyl]methylidene]benzo[a]quinolizin-5-ium is sourced from PubChem (CID 123357312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).