bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate

C47H73N5O10S3 — CID 178184332

IUPACbis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate
SMILESC#CCNC(=O)CCCCC[N+]1=C(C=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.CCN(CC)CC.CCN(CC)CC
InChIInChI=1S/C35H43N3O10S3.2C6H15N/c1-6-19-36-33(39)14-8-7-9-20-37-29-17-15-25(50(43,44)45)23-27(29)34(2,3)31(37)12-10-13-32-35(4,5)28-24-26(51(46,47)48)16-18-30(28)38(32)21-11-22-49(40,41)42;2*1-4-7(5-2)6-3/h1,10,12-13,15-18,23-24H,7-9,11,14,19-22H2,2-5H3,(H3-,36,39,40,41,42,43,44,45,46,47,48);2*4-6H2,1-3H3
InChIKeyOZKAPYXVMSRMDQ-UHFFFAOYSA-N
MW964.33 g/mol
LogP6.74
Rot. Bonds21

About bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate

bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate (PubChem CID 178184332) has the molecular formula C47H73N5O10S3 and a molecular weight of 964.33 g/mol. Its IUPAC name is bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate.

Molecular Properties

Compound Namebis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate
PubChem CID178184332
Molecular FormulaC47H73N5O10S3
Molecular Weight964.33 g/mol
Exact Mass963.45
IUPAC Namebis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate
SMILESC#CCNC(=O)CCCCC[N+]1=C(C=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.CCN(CC)CC.CCN(CC)CC
InChIInChI=1S/C35H43N3O10S3.2C6H15N/c1-6-19-36-33(39)14-8-7-9-20-37-29-17-15-25(50(43,44)45)23-27(29)34(2,3)31(37)12-10-13-32-35(4,5)28-24-26(51(46,47)48)16-18-30(28)38(32)21-11-22-49(40,41)42;2*1-4-7(5-2)6-3/h1,10,12-13,15-18,23-24H,7-9,11,14,19-22H2,2-5H3,(H3-,36,39,40,41,42,43,44,45,46,47,48);2*4-6H2,1-3H3
InChIKeyOZKAPYXVMSRMDQ-UHFFFAOYSA-N
XLogP6.74
TPSA207.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.33
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate with MolForge

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Related Compounds

(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indole-5-sulfonic acid
CID 167996518
3-[3,3-dimethyl-2-[5-[3-methyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 172639544
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 142716239
1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 163285572
1-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-2-[(E,3Z)-3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 164577357
2-[5-[3,3-dimethyl-1-[6-oxo-6-(2-sulfoethylsulfanyl)hexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 172847997
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-1-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 146018932
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 164886380

Frequently Asked Questions

What is the IUPAC name of bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate?
The IUPAC name of bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate (CID 178184332) is bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate.
What is the SMILES notation for bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate?
The canonical SMILES for bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate is C#CCNC(=O)CCCCC[N+]1=C(C=CC=C2N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.CCN(CC)CC.CCN(CC)CC.
What is the InChIKey of bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate?
The InChIKey is OZKAPYXVMSRMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O10S3.2C6H15N/c1-6-19-36-33(39)14-8-7-9-20-37-29-17-15-25(50(43,44)45)23-27(29)34(2,3)31(37)12-10-13-32-35(4,5)28-24-26(51(46,47)48)16-18-30(28)38(32)21-11-22-49(40,41)42;2*1-4-7(5-2)6-3/h1,10,12-13,15-18,23-24H,7-9,11,14,19-22H2,2-5H3,(H3-,36,39,40,41,42,43,44,45,46,47,48);2*4-6H2,1-3H3.
What are the key properties of bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate?
bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate has a molecular weight of 964.33 g/mol, XLogP of 6.74, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-diethylethanamine);2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indol-1-ium-5-sulfonate is sourced from PubChem (CID 178184332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).