trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium

C26H46N5O3S2+ — CID 118260619

IUPACtrimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium
SMILESCCC(CC(CC(C)C(=O)NCC[N+](C)(C)C)C(=O)NC(C)C)C(=O)NCCSSc1ccccn1
InChIInChI=1S/C26H45N5O3S2/c1-8-21(25(33)29-14-16-35-36-23-11-9-10-12-27-23)18-22(26(34)30-19(2)3)17-20(4)24(32)28-13-15-31(5,6)7/h9-12,19-22H,8,13-18H2,1-7H3,(H2-,28,29,30,32,33,34)/p+1
InChIKeyANYZEQONYMWCMP-UHFFFAOYSA-O
MW540.82 g/mol
LogP3.34
Rot. Bonds17

About trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium

trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium (PubChem CID 118260619) has the molecular formula C26H46N5O3S2+ and a molecular weight of 540.82 g/mol. Its IUPAC name is trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium
PubChem CID118260619
Molecular FormulaC26H46N5O3S2+
Molecular Weight540.82 g/mol
Exact Mass540.30
IUPAC Nametrimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium
SMILESCCC(CC(CC(C)C(=O)NCC[N+](C)(C)C)C(=O)NC(C)C)C(=O)NCCSSc1ccccn1
InChIInChI=1S/C26H45N5O3S2/c1-8-21(25(33)29-14-16-35-36-23-11-9-10-12-27-23)18-22(26(34)30-19(2)3)17-20(4)24(32)28-13-15-31(5,6)7/h9-12,19-22H,8,13-18H2,1-7H3,(H2-,28,29,30,32,33,34)/p+1
InChIKeyANYZEQONYMWCMP-UHFFFAOYSA-O
XLogP3.34
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.82
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(pyridin-2-yldisulfanyl)ethanamine
CID 89137900
4-hydrazinyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]benzamide
CID 18965737
2-[2-oxo-2-[2-(pyridin-2-yldisulfanyl)ethylamino]ethoxy]ethyl 2-hydroxypropanoate
CID 163297013
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 10485083
3-(pyridin-2-yldisulfanyl)-N-[5-[3-(pyridin-2-yldisulfanyl)propanoylamino]pentyl]propanamide
CID 131993683
2-fluoro-2-methyl-N-[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]octanamide
CID 135127145
N-(2-iodoethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 143766978
5-[2-[2-[[(2S)-2-ethyl-6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid
CID 162036080
N-(ethoxymethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59937202
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 118988570
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium (CID 118260619) is trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium is CCC(CC(CC(C)C(=O)NCC[N+](C)(C)C)C(=O)NC(C)C)C(=O)NCCSSc1ccccn1.
What is the InChIKey of trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium?
The InChIKey is ANYZEQONYMWCMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H45N5O3S2/c1-8-21(25(33)29-14-16-35-36-23-11-9-10-12-27-23)18-22(26(34)30-19(2)3)17-20(4)24(32)28-13-15-31(5,6)7/h9-12,19-22H,8,13-18H2,1-7H3,(H2-,28,29,30,32,33,34)/p+1.
What are the key properties of trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium?
trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium has a molecular weight of 540.82 g/mol, XLogP of 3.34, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[2-methyl-4-(propan-2-ylcarbamoyl)-6-[2-(pyridin-2-yldisulfanyl)ethylcarbamoyl]octanoyl]amino]ethyl]azanium is sourced from PubChem (CID 118260619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).