dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium

C18H37N2O4S+ — CID 118143888

IUPACdimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
SMILESC=CC(=O)NCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C18H36N2O4S/c1-4-18(21)19-14-11-9-7-5-6-8-10-12-15-20(2,3)16-13-17-25(22,23)24/h4H,1,5-17H2,2-3H3,(H-,19,21,22,23,24)/p+1
InChIKeyATCHKIDRDIDWPC-UHFFFAOYSA-O
MW377.57 g/mol
LogP2.76
Rot. Bonds16

About dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium

dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium (PubChem CID 118143888) has the molecular formula C18H37N2O4S+ and a molecular weight of 377.57 g/mol. Its IUPAC name is dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
PubChem CID118143888
Molecular FormulaC18H37N2O4S+
Molecular Weight377.57 g/mol
Exact Mass377.25
IUPAC Namedimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium
SMILESC=CC(=O)NCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C18H36N2O4S/c1-4-18(21)19-14-11-9-7-5-6-8-10-12-15-20(2,3)16-13-17-25(22,23)24/h4H,1,5-17H2,2-3H3,(H-,19,21,22,23,24)/p+1
InChIKeyATCHKIDRDIDWPC-UHFFFAOYSA-O
XLogP2.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[dimethyl-[7-(prop-2-enoylamino)heptyl]azaniumyl]propane-1-sulfonate
CID 118143737
8-(prop-2-enoylamino)octane-1-sulfonic acid
CID 21454264
5-[dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]pentane-1-sulfonate
CID 118143522
3-carboxypropyl-dimethyl-[6-(prop-2-enoylamino)hexyl]azanium
CID 118143398
2-carboxyethyl-dimethyl-[5-(prop-2-enoylamino)pentyl]azanium
CID 172678447
3-(prop-2-enoylamino)propyl-dipropyl-(3-sulfopropyl)azanium
CID 134346586
3-[dimethyl-[5-(prop-2-enoylamino)pentyl]azaniumyl]propanoate
CID 172678446
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
(2-hydroxy-3-sulfopropyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 88775284
12-[dimethyl(4-sulfobutyl)azaniumyl]dodecyl-dimethyl-(4-sulfobutyl)azanium
CID 10649858
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
CID 141071800

Frequently Asked Questions

What is the IUPAC name of dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium (CID 118143888) is dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium is C=CC(=O)NCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium?
The InChIKey is ATCHKIDRDIDWPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H36N2O4S/c1-4-18(21)19-14-11-9-7-5-6-8-10-12-15-20(2,3)16-13-17-25(22,23)24/h4H,1,5-17H2,2-3H3,(H-,19,21,22,23,24)/p+1.
What are the key properties of dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium?
dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium has a molecular weight of 377.57 g/mol, XLogP of 2.76, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[10-(prop-2-enoylamino)decyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 118143888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).