3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium

C41H52N5O4S+3 — CID 164702613

IUPAC3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCCN(CCC[N+](C)(C)CC(=O)O)c1cc(/C=C2\Sc3cccc4c3N2CCC4)c2ccccc2[n+]1Cc1ccccc1)CC(=O)O
InChIInChI=1S/C41H50N5O4S/c1-45(2,29-39(47)48)24-12-21-42(22-13-25-46(3,4)30-40(49)50)37-26-33(27-38-43-23-11-17-32-16-10-20-36(51-38)41(32)43)34-18-8-9-19-35(34)44(37)28-31-14-6-5-7-15-31/h5-10,14-16,18-20,26-27H,11-13,17,21-25,28-30H2,1-4H3/q+1/p+2
InChIKeyYHHCDSPKOLTGMK-UHFFFAOYSA-P
MW710.97 g/mol
LogP5.94
Rot. Bonds16

About 3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium

3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium (PubChem CID 164702613) has the molecular formula C41H52N5O4S+3 and a molecular weight of 710.97 g/mol. Its IUPAC name is 3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium
PubChem CID164702613
Molecular FormulaC41H52N5O4S+3
Molecular Weight710.97 g/mol
Exact Mass710.37
IUPAC Name3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCCN(CCC[N+](C)(C)CC(=O)O)c1cc(/C=C2\Sc3cccc4c3N2CCC4)c2ccccc2[n+]1Cc1ccccc1)CC(=O)O
InChIInChI=1S/C41H50N5O4S/c1-45(2,29-39(47)48)24-12-21-42(22-13-25-46(3,4)30-40(49)50)37-26-33(27-38-43-23-11-17-32-16-10-20-36(51-38)41(32)43)34-18-8-9-19-35(34)44(37)28-31-14-6-5-7-15-31/h5-10,14-16,18-20,26-27H,11-13,17,21-25,28-30H2,1-4H3/q+1/p+2
InChIKeyYHHCDSPKOLTGMK-UHFFFAOYSA-P
XLogP5.94
TPSA84.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.97
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium?
The IUPAC name of 3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium (CID 164702613) is 3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for 3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium?
The canonical SMILES for 3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium is C[N+](C)(CCCN(CCC[N+](C)(C)CC(=O)O)c1cc(/C=C2\Sc3cccc4c3N2CCC4)c2ccccc2[n+]1Cc1ccccc1)CC(=O)O.
What is the InChIKey of 3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium?
The InChIKey is YHHCDSPKOLTGMK-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H50N5O4S/c1-45(2,29-39(47)48)24-12-21-42(22-13-25-46(3,4)30-40(49)50)37-26-33(27-38-43-23-11-17-32-16-10-20-36(51-38)41(32)43)34-18-8-9-19-35(34)44(37)28-31-14-6-5-7-15-31/h5-10,14-16,18-20,26-27H,11-13,17,21-25,28-30H2,1-4H3/q+1/p+2.
What are the key properties of 3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium?
3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium has a molecular weight of 710.97 g/mol, XLogP of 5.94, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-benzyl-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-[carboxymethyl(dimethyl)azaniumyl]propyl]amino]propyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 164702613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).