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

C39H46N3Si+ — CID 174079997

IUPAC2-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
SMILESC=CC(=C)CCC1c2ccccc2-c2cc(C)c([Si](C)(C)C)c[n+]2C1CC(=C)N(C)c1ccccc1Nc1ccccc1
InChIInChI=1S/C39H46N3Si/c1-9-28(2)23-24-34-32-19-13-14-20-33(32)37-25-29(3)39(43(6,7)8)27-42(37)38(34)26-30(4)41(5)36-22-16-15-21-35(36)40-31-17-11-10-12-18-31/h9-22,25,27,34,38,40H,1-2,4,23-24,26H2,3,5-8H3/q+1
InChIKeyXCNJCUJROQVFOA-UHFFFAOYSA-N
MW584.90 g/mol
LogP9.44
Rot. Bonds11

About 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

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 (PubChem CID 174079997) has the molecular formula C39H46N3Si+ and a molecular weight of 584.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID174079997
Molecular FormulaC39H46N3Si+
Molecular Weight584.90 g/mol
Exact Mass584.35
IUPAC Name2-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
SMILESC=CC(=C)CCC1c2ccccc2-c2cc(C)c([Si](C)(C)C)c[n+]2C1CC(=C)N(C)c1ccccc1Nc1ccccc1
InChIInChI=1S/C39H46N3Si/c1-9-28(2)23-24-34-32-19-13-14-20-33(32)37-25-29(3)39(43(6,7)8)27-42(37)38(34)26-30(4)41(5)36-22-16-15-21-35(36)40-31-17-11-10-12-18-31/h9-22,25,27,34,38,40H,1-2,4,23-24,26H2,3,5-8H3/q+1
InChIKeyXCNJCUJROQVFOA-UHFFFAOYSA-N
XLogP9.44
TPSA19.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.90
LogP ≤ 59.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=C)CCC1c2ccccc2-c2cc(C)c([Si](C)(C)C)c[n+]2C1CC(=C)N(C)c1ccccc1Nc1ccccc1.
What is the InChIKey of 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?
The InChIKey is XCNJCUJROQVFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N3Si/c1-9-28(2)23-24-34-32-19-13-14-20-33(32)37-25-29(3)39(43(6,7)8)27-42(37)38(34)26-30(4)41(5)36-22-16-15-21-35(36)40-31-17-11-10-12-18-31/h9-22,25,27,34,38,40H,1-2,4,23-24,26H2,3,5-8H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 584.90 g/mol, XLogP of 9.44, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174079997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).