6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide

C42H56N5O5S+ — CID 160792427

IUPAC6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
SMILESC=C1CC(C)C(CCCCCC(=O)NCCOCCOCCOCCNC(=O)CN2C(=CC=Cc3cc[n+](C)c4ccccc34)Sc3ccccc32)N1
InChIInChI=1S/C42H55N5O5S/c1-32-30-33(2)45-36(32)14-5-4-6-18-40(48)43-21-24-50-26-28-52-29-27-51-25-22-44-41(49)31-47-38-16-9-10-17-39(38)53-42(47)19-11-12-34-20-23-46(3)37-15-8-7-13-35(34)37/h7-13,15-17,19-20,23,32,36,45H,2,4-6,14,18,21-22,24-31H2,1,3H3,(H-,43,44,48,49)/p+1
InChIKeyRHGCDCFLMXINJI-UHFFFAOYSA-O
MW743.01 g/mol
LogP5.88
Rot. Bonds22

About 6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide

6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide (PubChem CID 160792427) has the molecular formula C42H56N5O5S+ and a molecular weight of 743.01 g/mol. Its IUPAC name is 6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide.

Molecular Properties

Compound Name6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
PubChem CID160792427
Molecular FormulaC42H56N5O5S+
Molecular Weight743.01 g/mol
Exact Mass742.40
IUPAC Name6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide
SMILESC=C1CC(C)C(CCCCCC(=O)NCCOCCOCCOCCNC(=O)CN2C(=CC=Cc3cc[n+](C)c4ccccc34)Sc3ccccc32)N1
InChIInChI=1S/C42H55N5O5S/c1-32-30-33(2)45-36(32)14-5-4-6-18-40(48)43-21-24-50-26-28-52-29-27-51-25-22-44-41(49)31-47-38-16-9-10-17-39(38)53-42(47)19-11-12-34-20-23-46(3)37-15-8-7-13-35(34)37/h7-13,15-17,19-20,23,32,36,45H,2,4-6,14,18,21-22,24-31H2,1,3H3,(H-,43,44,48,49)/p+1
InChIKeyRHGCDCFLMXINJI-UHFFFAOYSA-O
XLogP5.88
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.01
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aS,6R,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-b]pyrrol-6-yl]-N-[2-[2-[2-[2-[[2-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 168756686
2-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-3H-indol-1-yl]-N-[2-[2-[2-[2-[4-oxo-8-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)octoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 160792428
actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide
CID 160747274
3-benzyl-2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 152889713
2-[4-[(E,3Z)-3-(3H-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-N-[2-[2-[[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]-2-oxopropyl]amino]ethoxy]ethyl]acetamide
CID 59623634
(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]hexanoate chloride
CID 167312910
(2S)-6-amino-2-[11-[2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]undecanoylamino]hexanoic acid
CID 101343310
2-[(2Z)-2-[(E)-3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
CID 164820499
2-[2-[3-[1-[(4-methoxycarbonylphenyl)methyl]quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanolate
CID 174152247
3-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propan-1-ol
CID 45379288
(2,5-dioxopyrrolidin-1-yl) 4-[(2Z)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]butanoate
CID 87172300
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide?
The IUPAC name of 6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide (CID 160792427) is 6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide.
What is the SMILES notation for 6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide?
The canonical SMILES for 6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide is C=C1CC(C)C(CCCCCC(=O)NCCOCCOCCOCCNC(=O)CN2C(=CC=Cc3cc[n+](C)c4ccccc34)Sc3ccccc32)N1.
What is the InChIKey of 6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide?
The InChIKey is RHGCDCFLMXINJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H55N5O5S/c1-32-30-33(2)45-36(32)14-5-4-6-18-40(48)43-21-24-50-26-28-52-29-27-51-25-22-44-41(49)31-47-38-16-9-10-17-39(38)53-42(47)19-11-12-34-20-23-46(3)37-15-8-7-13-35(34)37/h7-13,15-17,19-20,23,32,36,45H,2,4-6,14,18,21-22,24-31H2,1,3H3,(H-,43,44,48,49)/p+1.
What are the key properties of 6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide?
6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide has a molecular weight of 743.01 g/mol, XLogP of 5.88, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-5-methylidenepyrrolidin-2-yl)-N-[2-[2-[2-[2-[[2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl]hexanamide is sourced from PubChem (CID 160792427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).