1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine

C46H60N3Si+ — CID 174079999

IUPAC1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine
SMILESC=C(/C=C\C)CCC1c2ccccc2-c2cc(C)c([Si](C)(C)C)c[n+]2C1CC(=C)N(C)c1ccccc1Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C46H60N3Si/c1-13-19-33(6)26-27-40-38-20-14-15-21-39(38)43-28-34(7)45(50(10,11)12)30-49(43)44(40)29-35(8)48(9)42-25-17-16-24-41(42)47-46-36(31(2)3)22-18-23-37(46)32(4)5/h13-25,28,30-32,40,44,47H,6,8,26-27,29H2,1-5,7,9-12H3/q+1/b19-13-
InChIKeySIMWRAGXAQOOKI-UYRXBGFRSA-N
MW683.09 g/mol
LogP12.08
Rot. Bonds13

About 1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine

1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine (PubChem CID 174079999) has the molecular formula C46H60N3Si+ and a molecular weight of 683.09 g/mol. Its IUPAC name is 1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine
PubChem CID174079999
Molecular FormulaC46H60N3Si+
Molecular Weight683.09 g/mol
Exact Mass682.46
IUPAC Name1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine
SMILESC=C(/C=C\C)CCC1c2ccccc2-c2cc(C)c([Si](C)(C)C)c[n+]2C1CC(=C)N(C)c1ccccc1Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C46H60N3Si/c1-13-19-33(6)26-27-40-38-20-14-15-21-39(38)43-28-34(7)45(50(10,11)12)30-49(43)44(40)29-35(8)48(9)42-25-17-16-24-41(42)47-46-36(31(2)3)22-18-23-37(46)32(4)5/h13-25,28,30-32,40,44,47H,6,8,26-27,29H2,1-5,7,9-12H3/q+1/b19-13-
InChIKeySIMWRAGXAQOOKI-UYRXBGFRSA-N
XLogP12.08
TPSA19.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.09
LogP ≤ 512.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine with MolForge

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Related Compounds

2-N-methyl-2-N-[3-[2-methyl-7-(3-methylidenepent-4-enyl)-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-1-N-phenylbenzene-1,2-diamine
CID 174079997
2-N-methyl-2-N-[3-[7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-1-N-naphthalen-1-ylbenzene-1,2-diamine
CID 174080549
[6-ethenyl-10-methyl-7-[(Z)-3-methylidenehex-4-enyl]-2-propyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
CID 174080149
2-N-[2-[4-[(E)-5-but-1-en-2-ylsulfanyl-3-methylidenehept-4-enyl]-1-ethenyl-3,4-dihydroisoquinolin-3-yl]prop-2-enyl]-2-N-methyl-1-N-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzene-1,2-diamine
CID 166972688
(2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol
CID 174073768
1-N-(2,5-diphenylphenyl)-2-N-[1-[1-ethenyl-4-[(Z)-3-methylidenehept-4-enyl]-6-propan-2-yl-3,4-dihydroisoquinolin-3-yl]ethenyl]-2-N-methylbenzene-1,2-diamine
CID 166972690
N-(2-methylphosphanylphenyl)-2,6-di(propan-2-yl)aniline
CID 58961695
[6-ethenyl-7-(1-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-2-propan-2-yl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
CID 174099755
N-[2-[[4-[2-[4-[[2-[2,6-di(propan-2-yl)anilino]phenyl]methylideneamino]-3,5-dimethylphenyl]phenyl]-2,6-dimethylphenyl]iminomethyl]phenyl]-2,6-di(propan-2-yl)aniline
CID 11286257
2,4,6-trimethyl-N-(2-propan-2-ylphenyl)aniline
CID 129025660
N-[2-[2-(dimethylamino)ethyliminomethyl]phenyl]-2,6-di(propan-2-yl)aniline
CID 102262356
1-[1-[3-[2-(cyclopentylmethyl)-6-ethenyl-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl]-2-methyl-6-propan-2-yl-7,8,9,10-tetrahydro-3H-pyrrolo[2,1-a]isoquinolin-4-ium-1-yl]ethenoxy]-N-methylethenamine
CID 174080722

Frequently Asked Questions

What is the IUPAC name of 1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine?
The IUPAC name of 1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine (CID 174079999) is 1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine.
What is the SMILES notation for 1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine?
The canonical SMILES for 1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine is C=C(/C=C\C)CCC1c2ccccc2-c2cc(C)c([Si](C)(C)C)c[n+]2C1CC(=C)N(C)c1ccccc1Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine?
The InChIKey is SIMWRAGXAQOOKI-UYRXBGFRSA-N. The full InChI is InChI=1S/C46H60N3Si/c1-13-19-33(6)26-27-40-38-20-14-15-21-39(38)43-28-34(7)45(50(10,11)12)30-49(43)44(40)29-35(8)48(9)42-25-17-16-24-41(42)47-46-36(31(2)3)22-18-23-37(46)32(4)5/h13-25,28,30-32,40,44,47H,6,8,26-27,29H2,1-5,7,9-12H3/q+1/b19-13-.
What are the key properties of 1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine?
1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine has a molecular weight of 683.09 g/mol, XLogP of 12.08, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2,6-di(propan-2-yl)phenyl]-2-N-methyl-2-N-[3-[2-methyl-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]benzene-1,2-diamine is sourced from PubChem (CID 174079999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).