N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide

C26H33N4O3S2+ — CID 143637718

IUPACN-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide
SMILESCCCC(=O)NCCCN1/C(=C/C=C/C=C2/C(=O)[NH2+]C(=S)N(C)C2=O)C(C)(C)c2cc(S)ccc21
InChIInChI=1S/C26H32N4O3S2/c1-5-9-22(31)27-14-8-15-30-20-13-12-17(34)16-19(20)26(2,3)21(30)11-7-6-10-18-23(32)28-25(35)29(4)24(18)33/h6-7,10-13,16,34H,5,8-9,14-15H2,1-4H3,(H,27,31)(H,28,32,35)/p+1/b7-6+,18-10-,21-11+
InChIKeySEZXMAYXRRLPBH-HTCFUOEBSA-O
MW513.71 g/mol
LogP2.59
Rot. Bonds8

About N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide

N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide (PubChem CID 143637718) has the molecular formula C26H33N4O3S2+ and a molecular weight of 513.71 g/mol. Its IUPAC name is N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide.

Molecular Properties

Compound NameN-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide
PubChem CID143637718
Molecular FormulaC26H33N4O3S2+
Molecular Weight513.71 g/mol
Exact Mass513.20
IUPAC NameN-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide
SMILESCCCC(=O)NCCCN1/C(=C/C=C/C=C2/C(=O)[NH2+]C(=S)N(C)C2=O)C(C)(C)c2cc(S)ccc21
InChIInChI=1S/C26H32N4O3S2/c1-5-9-22(31)27-14-8-15-30-20-13-12-17(34)16-19(20)26(2,3)21(30)11-7-6-10-18-23(32)28-25(35)29(4)24(18)33/h6-7,10-13,16,34H,5,8-9,14-15H2,1-4H3,(H,27,31)(H,28,32,35)/p+1/b7-6+,18-10-,21-11+
InChIKeySEZXMAYXRRLPBH-HTCFUOEBSA-O
XLogP2.59
TPSA86.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide with MolForge

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Related Compounds

N-[3-[(2E)-2-[(E)-4-[1,3-bis(4-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-3,3-dimethyl-5-sulfanylindol-1-yl]propyl]-2-chloroacetamide
CID 143637647
N-[3-[(2E)-2-[(E)-4-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-[hydroxy(dimethyl)-λ4-sulfanyl]-3,3-dimethylindol-1-yl]propyl]propanamide;ethane
CID 143637724
N-[2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]pentanamide
CID 110790328
(2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 10259074
1-[6-(6-azaniumylhexylamino)-6-oxohexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]indole-5-sulfonate
CID 126455644
potassium (2E)-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfonatoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 123132162
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
(2E,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide
CID 143637645
(2E)-1-[6-(6-aminohexylamino)-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 169450544
(2E)-2-[(2E,4E)-5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole-5-sulfonic acid
CID 10417388
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
6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[3-(nonylamino)propyl]hexanamide
CID 159889762

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide?
The IUPAC name of N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide (CID 143637718) is N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide.
What is the SMILES notation for N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide?
The canonical SMILES for N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide is CCCC(=O)NCCCN1/C(=C/C=C/C=C2/C(=O)[NH2+]C(=S)N(C)C2=O)C(C)(C)c2cc(S)ccc21.
What is the InChIKey of N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide?
The InChIKey is SEZXMAYXRRLPBH-HTCFUOEBSA-O. The full InChI is InChI=1S/C26H32N4O3S2/c1-5-9-22(31)27-14-8-15-30-20-13-12-17(34)16-19(20)26(2,3)21(30)11-7-6-10-18-23(32)28-25(35)29(4)24(18)33/h6-7,10-13,16,34H,5,8-9,14-15H2,1-4H3,(H,27,31)(H,28,32,35)/p+1/b7-6+,18-10-,21-11+.
What are the key properties of N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide?
N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide has a molecular weight of 513.71 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E)-3,3-dimethyl-2-[(E,4Z)-4-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-3-ium-5-ylidene)but-2-enylidene]-5-sulfanylindol-1-yl]propyl]butanamide is sourced from PubChem (CID 143637718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).