N-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine

C36H41N6S+ — CID 159332852

IUPACN-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine
SMILESCCCN(CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1Cc1ccccc1)C1=NCCN1
InChIInChI=1S/C36H40N6S/c1-2-21-40(36-38-19-20-39-36)22-10-18-37-33-24-29(25-34-41-23-9-14-28-13-8-17-32(43-34)35(28)41)30-15-6-7-16-31(30)42(33)26-27-11-4-3-5-12-27/h3-8,11-13,15-17,24-25H,2,9-10,14,18-23,26H2,1H3,(H,38,39)/p+1
InChIKeyLFEAVTVDHNTDIQ-UHFFFAOYSA-O
MW589.83 g/mol
LogP6.51
Rot. Bonds10

About N-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine

N-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine (PubChem CID 159332852) has the molecular formula C36H41N6S+ and a molecular weight of 589.83 g/mol. Its IUPAC name is N-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine
PubChem CID159332852
Molecular FormulaC36H41N6S+
Molecular Weight589.83 g/mol
Exact Mass589.31
IUPAC NameN-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine
SMILESCCCN(CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1Cc1ccccc1)C1=NCCN1
InChIInChI=1S/C36H40N6S/c1-2-21-40(36-38-19-20-39-36)22-10-18-37-33-24-29(25-34-41-23-9-14-28-13-8-17-32(43-34)35(28)41)30-15-6-7-16-31(30)42(33)26-27-11-4-3-5-12-27/h3-8,11-13,15-17,24-25H,2,9-10,14,18-23,26H2,1H3,(H,38,39)/p+1
InChIKeyLFEAVTVDHNTDIQ-UHFFFAOYSA-O
XLogP6.51
TPSA46.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.83
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine?
The IUPAC name of N-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine (CID 159332852) is N-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine.
What is the SMILES notation for N-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine?
The canonical SMILES for N-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine is CCCN(CCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1Cc1ccccc1)C1=NCCN1.
What is the InChIKey of N-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine?
The InChIKey is LFEAVTVDHNTDIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H40N6S/c1-2-21-40(36-38-19-20-39-36)22-10-18-37-33-24-29(25-34-41-23-9-14-28-13-8-17-32(43-34)35(28)41)30-15-6-7-16-31(30)42(33)26-27-11-4-3-5-12-27/h3-8,11-13,15-17,24-25H,2,9-10,14,18-23,26H2,1H3,(H,38,39)/p+1.
What are the key properties of N-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine?
N-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine has a molecular weight of 589.83 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N'-(4,5-dihydro-1H-imidazol-2-yl)-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 159332852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).