N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine

C39H50N5S+ — CID 59482931

IUPACN'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine
SMILESCN(C)CCCN(CCCN(C)C)c1cc(/C=C2\Sc3cccc4c3N2CCC4)c2ccccc2[n+]1CCCc1ccccc1
InChIInChI=1S/C39H50N5S/c1-40(2)23-13-25-42(26-14-24-41(3)4)37-29-33(30-38-44-28-12-19-32-18-10-22-36(45-38)39(32)44)34-20-8-9-21-35(34)43(37)27-11-17-31-15-6-5-7-16-31/h5-10,15-16,18,20-22,29-30H,11-14,17,19,23-28H2,1-4H3/q+1
InChIKeyUMUXZRVVQCYFMD-UHFFFAOYSA-N
MW620.93 g/mol
LogP7.33
Rot. Bonds14

About N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine

N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine (PubChem CID 59482931) has the molecular formula C39H50N5S+ and a molecular weight of 620.93 g/mol. Its IUPAC name is N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine
PubChem CID59482931
Molecular FormulaC39H50N5S+
Molecular Weight620.93 g/mol
Exact Mass620.38
IUPAC NameN'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine
SMILESCN(C)CCCN(CCCN(C)C)c1cc(/C=C2\Sc3cccc4c3N2CCC4)c2ccccc2[n+]1CCCc1ccccc1
InChIInChI=1S/C39H50N5S/c1-40(2)23-13-25-42(26-14-24-41(3)4)37-29-33(30-38-44-28-12-19-32-18-10-22-36(45-38)39(32)44)34-20-8-9-21-35(34)43(37)27-11-17-31-15-6-5-7-16-31/h5-10,15-16,18,20-22,29-30H,11-14,17,19,23-28H2,1-4H3/q+1
InChIKeyUMUXZRVVQCYFMD-UHFFFAOYSA-N
XLogP7.33
TPSA16.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.93
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine (CID 59482931) is N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine is CN(C)CCCN(CCCN(C)C)c1cc(/C=C2\Sc3cccc4c3N2CCC4)c2ccccc2[n+]1CCCc1ccccc1.
What is the InChIKey of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine?
The InChIKey is UMUXZRVVQCYFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N5S/c1-40(2)23-13-25-42(26-14-24-41(3)4)37-29-33(30-38-44-28-12-19-32-18-10-22-36(45-38)39(32)44)34-20-8-9-21-35(34)43(37)27-11-17-31-15-6-5-7-16-31/h5-10,15-16,18,20-22,29-30H,11-14,17,19,23-28H2,1-4H3/q+1.
What are the key properties of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine?
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine has a molecular weight of 620.93 g/mol, XLogP of 7.33, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[1-(3-phenylpropyl)-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]propane-1,3-diamine is sourced from PubChem (CID 59482931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).