trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium

C18H36N3O2S+ — CID 153363417

IUPACtrimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium
SMILESC=C(C)CC(C(=O)NCC[N+](C)(C)C)N(C)C(=O)CCCCCS
InChIInChI=1S/C18H35N3O2S/c1-15(2)14-16(18(23)19-11-12-21(4,5)6)20(3)17(22)10-8-7-9-13-24/h16H,1,7-14H2,2-6H3,(H-,19,23,24)/p+1
InChIKeyVOZMKDWCWUSSOW-UHFFFAOYSA-O
MW358.57 g/mol
LogP2.09
Rot. Bonds12

About trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium

trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium (PubChem CID 153363417) has the molecular formula C18H36N3O2S+ and a molecular weight of 358.57 g/mol. Its IUPAC name is trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium
PubChem CID153363417
Molecular FormulaC18H36N3O2S+
Molecular Weight358.57 g/mol
Exact Mass358.25
IUPAC Nametrimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium
SMILESC=C(C)CC(C(=O)NCC[N+](C)(C)C)N(C)C(=O)CCCCCS
InChIInChI=1S/C18H35N3O2S/c1-15(2)14-16(18(23)19-11-12-21(4,5)6)20(3)17(22)10-8-7-9-13-24/h16H,1,7-14H2,2-6H3,(H-,19,23,24)/p+1
InChIKeyVOZMKDWCWUSSOW-UHFFFAOYSA-O
XLogP2.09
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.57
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid
CID 123487806
N-[2-(dimethylamino)ethyl]-4-methyl-2-[methyl(propanoyl)amino]pent-4-enamide
CID 154679932
N-methyl-N-(5-methyl-2-oxohex-5-en-3-yl)-6-methylsulfanylhexanamide
CID 142314206
N-methyl-N-[1-[3-(methylamino)propylamino]-1,4-dioxopentan-2-yl]heptanamide
CID 171836170
(3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide
CID 158653992
N-butyl-2-[methyl(4-oxopentanoyl)amino]-4-oxopentanamide
CID 159896807
2-[butanoyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-oxopentanamide;ethane
CID 145117042
3-[[hydroxy(methyl)boranyl]amino]-2-[methyl-[6-(prop-1-en-2-ylamino)hexanoyl]amino]propanoic acid
CID 54565022
N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide
CID 147189988
6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 67989749
trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium
CID 101009162
N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane
CID 145348726

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium (CID 153363417) is trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium is C=C(C)CC(C(=O)NCC[N+](C)(C)C)N(C)C(=O)CCCCCS.
What is the InChIKey of trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium?
The InChIKey is VOZMKDWCWUSSOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H35N3O2S/c1-15(2)14-16(18(23)19-11-12-21(4,5)6)20(3)17(22)10-8-7-9-13-24/h16H,1,7-14H2,2-6H3,(H-,19,23,24)/p+1.
What are the key properties of trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium?
trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium has a molecular weight of 358.57 g/mol, XLogP of 2.09, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[4-methyl-2-[methyl(6-sulfanylhexanoyl)amino]pent-4-enoyl]amino]ethyl]azanium is sourced from PubChem (CID 153363417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).