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

C43H48N3Si+ — CID 174080549

IUPAC2-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
SMILESC=C(/C=C\C)CCC1c2ccccc2-c2ccc([Si](C)(C)C)c[n+]2C1CC(=C)N(C)c1ccccc1Nc1cccc2ccccc12
InChIInChI=1S/C43H48N3Si/c1-8-16-31(2)25-27-38-36-20-11-12-21-37(36)41-28-26-34(47(5,6)7)30-46(41)43(38)29-32(3)45(4)42-24-14-13-22-40(42)44-39-23-15-18-33-17-9-10-19-35(33)39/h8-24,26,28,30,38,43-44H,2-3,25,27,29H2,1,4-7H3/q+1/b16-8-
InChIKeyPDQAKJXLIUWXCN-PXNMLYILSA-N
MW634.96 g/mol
LogP10.67
Rot. Bonds11

About 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

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 (PubChem CID 174080549) has the molecular formula C43H48N3Si+ and a molecular weight of 634.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID174080549
Molecular FormulaC43H48N3Si+
Molecular Weight634.96 g/mol
Exact Mass634.36
IUPAC Name2-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
SMILESC=C(/C=C\C)CCC1c2ccccc2-c2ccc([Si](C)(C)C)c[n+]2C1CC(=C)N(C)c1ccccc1Nc1cccc2ccccc12
InChIInChI=1S/C43H48N3Si/c1-8-16-31(2)25-27-38-36-20-11-12-21-37(36)41-28-26-34(47(5,6)7)30-46(41)43(38)29-32(3)45(4)42-24-14-13-22-40(42)44-39-23-15-18-33-17-9-10-19-35(33)39/h8-24,26,28,30,38,43-44H,2-3,25,27,29H2,1,4-7H3/q+1/b16-8-
InChIKeyPDQAKJXLIUWXCN-PXNMLYILSA-N
XLogP10.67
TPSA19.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.96
LogP ≤ 510.67
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/C=C\C)CCC1c2ccccc2-c2ccc([Si](C)(C)C)c[n+]2C1CC(=C)N(C)c1ccccc1Nc1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is PDQAKJXLIUWXCN-PXNMLYILSA-N. The full InChI is InChI=1S/C43H48N3Si/c1-8-16-31(2)25-27-38-36-20-11-12-21-37(36)41-28-26-34(47(5,6)7)30-46(41)43(38)29-32(3)45(4)42-24-14-13-22-40(42)44-39-23-15-18-33-17-9-10-19-35(33)39/h8-24,26,28,30,38,43-44H,2-3,25,27,29H2,1,4-7H3/q+1/b16-8-.
What are the key properties of 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?
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 has a molecular weight of 634.96 g/mol, XLogP of 10.67, 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-[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 is sourced from PubChem (CID 174080549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).