1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine

C46H58N3Si+ — CID 174080050

IUPAC1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine
SMILESC=C(/C=C\C)CCC1c2ccccc2-c2cc(CC3CCCC3)c([Si](C)(C)C)c[n+]2C1CC(=C)N(C)c1ccccc1NCc1ccccc1
InChIInChI=1S/C46H58N3Si/c1-8-18-34(2)27-28-41-39-23-14-15-24-40(39)45-31-38(30-36-19-12-13-20-36)46(50(5,6)7)33-49(45)44(41)29-35(3)48(4)43-26-17-16-25-42(43)47-32-37-21-10-9-11-22-37/h8-11,14-18,21-26,31,33,36,41,44,47H,2-3,12-13,19-20,27-30,32H2,1,4-7H3/q+1/b18-8-
InChIKeyUQWCMVSWGMIXGV-LSCVHKIXSA-N
MW681.08 g/mol
LogP11.12
Rot. Bonds14

About 1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine

1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine (PubChem CID 174080050) has the molecular formula C46H58N3Si+ and a molecular weight of 681.08 g/mol. Its IUPAC name is 1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine
PubChem CID174080050
Molecular FormulaC46H58N3Si+
Molecular Weight681.08 g/mol
Exact Mass680.44
IUPAC Name1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine
SMILESC=C(/C=C\C)CCC1c2ccccc2-c2cc(CC3CCCC3)c([Si](C)(C)C)c[n+]2C1CC(=C)N(C)c1ccccc1NCc1ccccc1
InChIInChI=1S/C46H58N3Si/c1-8-18-34(2)27-28-41-39-23-14-15-24-40(39)45-31-38(30-36-19-12-13-20-36)46(50(5,6)7)33-49(45)44(41)29-35(3)48(4)43-26-17-16-25-42(43)47-32-37-21-10-9-11-22-37/h8-11,14-18,21-26,31,33,36,41,44,47H,2-3,12-13,19-20,27-30,32H2,1,4-7H3/q+1/b18-8-
InChIKeyUQWCMVSWGMIXGV-LSCVHKIXSA-N
XLogP11.12
TPSA19.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.08
LogP ≤ 511.12
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-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine (CID 174080050) is 1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine is C=C(/C=C\C)CCC1c2ccccc2-c2cc(CC3CCCC3)c([Si](C)(C)C)c[n+]2C1CC(=C)N(C)c1ccccc1NCc1ccccc1.
What is the InChIKey of 1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine?
The InChIKey is UQWCMVSWGMIXGV-LSCVHKIXSA-N. The full InChI is InChI=1S/C46H58N3Si/c1-8-18-34(2)27-28-41-39-23-14-15-24-40(39)45-31-38(30-36-19-12-13-20-36)46(50(5,6)7)33-49(45)44(41)29-35(3)48(4)43-26-17-16-25-42(43)47-32-37-21-10-9-11-22-37/h8-11,14-18,21-26,31,33,36,41,44,47H,2-3,12-13,19-20,27-30,32H2,1,4-7H3/q+1/b18-8-.
What are the key properties of 1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine?
1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine has a molecular weight of 681.08 g/mol, XLogP of 11.12, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-N-[3-[2-(cyclopentylmethyl)-7-[(Z)-3-methylidenehex-4-enyl]-3-trimethylsilyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl]prop-1-en-2-yl]-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 174080050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).