butyl-dimethyl-(prop-2-enoylamino)azanium;toluene

C16H27N2O+ — CID 174504549

IUPACbutyl-dimethyl-(prop-2-enoylamino)azanium;toluene
SMILESC=CC(=O)N[N+](C)(C)CCCC.Cc1ccccc1
InChIInChI=1S/C9H18N2O.C7H8/c1-5-7-8-11(3,4)10-9(12)6-2;1-7-5-3-2-4-6-7/h6H,2,5,7-8H2,1,3-4H3;2-6H,1H3/p+1
InChIKeyNBMWENKXNXJWDH-UHFFFAOYSA-O
MW263.40 g/mol
LogP3.08
Rot. Bonds5

About butyl-dimethyl-(prop-2-enoylamino)azanium;toluene

butyl-dimethyl-(prop-2-enoylamino)azanium;toluene (PubChem CID 174504549) has the molecular formula C16H27N2O+ and a molecular weight of 263.40 g/mol. Its IUPAC name is butyl-dimethyl-(prop-2-enoylamino)azanium;toluene.

Molecular Properties

Compound Namebutyl-dimethyl-(prop-2-enoylamino)azanium;toluene
PubChem CID174504549
Molecular FormulaC16H27N2O+
Molecular Weight263.40 g/mol
Exact Mass263.21
IUPAC Namebutyl-dimethyl-(prop-2-enoylamino)azanium;toluene
SMILESC=CC(=O)N[N+](C)(C)CCCC.Cc1ccccc1
InChIInChI=1S/C9H18N2O.C7H8/c1-5-7-8-11(3,4)10-9(12)6-2;1-7-5-3-2-4-6-7/h6H,2,5,7-8H2,1,3-4H3;2-6H,1H3/p+1
InChIKeyNBMWENKXNXJWDH-UHFFFAOYSA-O
XLogP3.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-(prop-2-enoylamino)-propylazanium
CID 54001668
dimethyl-(3-phenylprop-2-enoylamino)-propylazanium chloride
CID 67711208
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CID 22480689
decane;sulfane;toluene
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benzene;heptane;hexane;toluene
CID 160959480
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CID 174930487
bis(heptane);toluene
CID 157306102
didodecyl(dimethyl)azanium;toluene;bromide
CID 158932799
N-benzylprop-2-enamide;N-butylbutan-1-amine
CID 66969925
benzene;butan-1-ol;toluene
CID 163426889
prop-2-enoyl prop-2-enoate;toluene
CID 159749457
ethane;heptane;toluene
CID 145106448

Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-(prop-2-enoylamino)azanium;toluene?
The IUPAC name of butyl-dimethyl-(prop-2-enoylamino)azanium;toluene (CID 174504549) is butyl-dimethyl-(prop-2-enoylamino)azanium;toluene.
What is the SMILES notation for butyl-dimethyl-(prop-2-enoylamino)azanium;toluene?
The canonical SMILES for butyl-dimethyl-(prop-2-enoylamino)azanium;toluene is C=CC(=O)N[N+](C)(C)CCCC.Cc1ccccc1.
What is the InChIKey of butyl-dimethyl-(prop-2-enoylamino)azanium;toluene?
The InChIKey is NBMWENKXNXJWDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N2O.C7H8/c1-5-7-8-11(3,4)10-9(12)6-2;1-7-5-3-2-4-6-7/h6H,2,5,7-8H2,1,3-4H3;2-6H,1H3/p+1.
What are the key properties of butyl-dimethyl-(prop-2-enoylamino)azanium;toluene?
butyl-dimethyl-(prop-2-enoylamino)azanium;toluene has a molecular weight of 263.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-(prop-2-enoylamino)azanium;toluene is sourced from PubChem (CID 174504549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).