3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium

C40H54N5OS+3 — CID 59482922

IUPAC3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium
SMILESCOc1ccc2c(/C=C3\Sc4cccc5c4N3CCC5)cc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)[n+](Cc3ccccc3)c2c1
InChIInChI=1S/C40H54N5OS/c1-44(2,3)25-13-22-41(23-14-26-45(4,5)6)38-27-33(28-39-42-24-12-18-32-17-11-19-37(47-39)40(32)42)35-21-20-34(46-7)29-36(35)43(38)30-31-15-9-8-10-16-31/h8-11,15-17,19-21,27-29H,12-14,18,22-26,30H2,1-7H3/q+3
InChIKeyLBAMKWQFDPRCBV-UHFFFAOYSA-N
MW652.97 g/mol
LogP7.04
Rot. Bonds13

About 3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium

3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium (PubChem CID 59482922) has the molecular formula C40H54N5OS+3 and a molecular weight of 652.97 g/mol. Its IUPAC name is 3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium
PubChem CID59482922
Molecular FormulaC40H54N5OS+3
Molecular Weight652.97 g/mol
Exact Mass652.40
IUPAC Name3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium
SMILESCOc1ccc2c(/C=C3\Sc4cccc5c4N3CCC5)cc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)[n+](Cc3ccccc3)c2c1
InChIInChI=1S/C40H54N5OS/c1-44(2,3)25-13-22-41(23-14-26-45(4,5)6)38-27-33(28-39-42-24-12-18-32-17-11-19-37(47-39)40(32)42)35-21-20-34(46-7)29-36(35)43(38)30-31-15-9-8-10-16-31/h8-11,15-17,19-21,27-29H,12-14,18,22-26,30H2,1-7H3/q+3
InChIKeyLBAMKWQFDPRCBV-UHFFFAOYSA-N
XLogP7.04
TPSA19.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.97
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium (CID 59482922) is 3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium is COc1ccc2c(/C=C3\Sc4cccc5c4N3CCC5)cc(N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)[n+](Cc3ccccc3)c2c1.
What is the InChIKey of 3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium?
The InChIKey is LBAMKWQFDPRCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N5OS/c1-44(2,3)25-13-22-41(23-14-26-45(4,5)6)38-27-33(28-39-42-24-12-18-32-17-11-19-37(47-39)40(32)42)35-21-20-34(46-7)29-36(35)43(38)30-31-15-9-8-10-16-31/h8-11,15-17,19-21,27-29H,12-14,18,22-26,30H2,1-7H3/q+3.
What are the key properties of 3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium?
3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium has a molecular weight of 652.97 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzyl-7-methoxy-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]-[3-(trimethylazaniumyl)propyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 59482922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).