N'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine

C30H42N5S+ — CID 158903130

IUPACN'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine
SMILESCc1ccc2c(c1)N(C)C(=Cc1cc(N(CCCN(C)C)CCCN(C)C)[n+](C)c3ccccc13)S2
InChIInChI=1S/C30H42N5S/c1-23-14-15-28-27(20-23)34(7)30(36-28)22-24-21-29(33(6)26-13-9-8-12-25(24)26)35(18-10-16-31(2)3)19-11-17-32(4)5/h8-9,12-15,20-22H,10-11,16-19H2,1-7H3/q+1
InChIKeyJFRVLQPGMHDBRL-UHFFFAOYSA-N
MW504.77 g/mol
LogP5.22
Rot. Bonds10

About N'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine

N'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 158903130) has the molecular formula C30H42N5S+ and a molecular weight of 504.77 g/mol. Its IUPAC name is N'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine
PubChem CID158903130
Molecular FormulaC30H42N5S+
Molecular Weight504.77 g/mol
Exact Mass504.32
IUPAC NameN'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine
SMILESCc1ccc2c(c1)N(C)C(=Cc1cc(N(CCCN(C)C)CCCN(C)C)[n+](C)c3ccccc13)S2
InChIInChI=1S/C30H42N5S/c1-23-14-15-28-27(20-23)34(7)30(36-28)22-24-21-29(33(6)26-13-9-8-12-25(24)26)35(18-10-16-31(2)3)19-11-17-32(4)5/h8-9,12-15,20-22H,10-11,16-19H2,1-7H3/q+1
InChIKeyJFRVLQPGMHDBRL-UHFFFAOYSA-N
XLogP5.22
TPSA16.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.77
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine with MolForge

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Related Compounds

(2Z)-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 16192857
(2Z)-3-butyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 16188269
7-methyl-1-phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinoline
CID 1263646
5-Methyl-2-methylsulfanylindolo[2,3-b]quinoline
CID 44344700
(2Z)-2-[(1-ethyl-8-methyl-2-quinolin-1-iumyl)methylidene]-3-methyl-1,3-benzothiazole;iodide
CID 5767654
SYBR Green I
CID 10436340
1-Ethyl-2-(3-ethyl-3H-benzothiazol-2-ylidenemethyl)-8-methyl-quinolinium
CID 11958727
3-Ethyl-2-(1-ethyl-7-methyl-1H-quinolin-2-ylidenemethyl)-benzothiazol-3-ium
CID 11979294
(2Z)-3-ethyl-2-[(1-ethyl-6-methyl-quinolin-1-ium-2-yl)methylene]-5,6-dimethyl-1,3-benzothiazole iodide
CID 16192804
2-{[(2E)-1,6-Dimethyl-1,2-dihydroquinolin-2-ylidene]methyl}-3-ethyl-1,3-benzothiazol-3-ium
CID 5765332
3-Butyl-2-[(1-ethyl(2-hydroquinolylidene))methyl]benzothiazole
CID 5767605
2-[(1,7-Dimethyl(2-hydroquinolylidene))methyl]-3-ethylbenzothiazole
CID 5767640

Frequently Asked Questions

What is the IUPAC name of N'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine (CID 158903130) is N'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine is Cc1ccc2c(c1)N(C)C(=Cc1cc(N(CCCN(C)C)CCCN(C)C)[n+](C)c3ccccc13)S2.
What is the InChIKey of N'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine?
The InChIKey is JFRVLQPGMHDBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N5S/c1-23-14-15-28-27(20-23)34(7)30(36-28)22-24-21-29(33(6)26-13-9-8-12-25(24)26)35(18-10-16-31(2)3)19-11-17-32(4)5/h8-9,12-15,20-22H,10-11,16-19H2,1-7H3/q+1.
What are the key properties of N'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine?
N'-[3-(dimethylamino)propyl]-N'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 504.77 g/mol, XLogP of 5.22, 10 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'-[4-[(3,5-dimethyl-1,3-benzothiazol-2-ylidene)methyl]-1-methylquinolin-1-ium-2-yl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 158903130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).