(3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium

C19H34N2O+2 — CID 102326558

IUPAC(3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium
SMILESC=Cc1cc(C[N+](C)(C)CC[N+](C)(C)C)ccc1OC(C)C
InChIInChI=1S/C19H34N2O/c1-9-18-14-17(10-11-19(18)22-16(2)3)15-21(7,8)13-12-20(4,5)6/h9-11,14,16H,1,12-13,15H2,2-8H3/q+2
InChIKeyISBQRLLPUSSFOX-UHFFFAOYSA-N
MW306.49 g/mol
LogP3.40
Rot. Bonds8

About (3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium

(3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium (PubChem CID 102326558) has the molecular formula C19H34N2O+2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium.

Molecular Properties

Compound Name(3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium
PubChem CID102326558
Molecular FormulaC19H34N2O+2
Molecular Weight306.49 g/mol
Exact Mass306.27
IUPAC Name(3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium
SMILESC=Cc1cc(C[N+](C)(C)CC[N+](C)(C)C)ccc1OC(C)C
InChIInChI=1S/C19H34N2O/c1-9-18-14-17(10-11-19(18)22-16(2)3)15-21(7,8)13-12-20(4,5)6/h9-11,14,16H,1,12-13,15H2,2-8H3/q+2
InChIKeyISBQRLLPUSSFOX-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dichloro-[[2-propan-2-yloxy-5-[(trimethylazaniumyl)methyl]phenyl]methylidene]ruthenium
CID 167346276
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CID 25197210
2-(3-ethenyl-4-propan-2-yloxyphenyl)-N,2-dimethylpropan-1-amine
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CID 177450686
2-ethenyl-4-[ethoxy-(4-methoxyphenyl)phosphoryl]-1-propan-2-yloxybenzene
CID 66742321
1-(3-ethenyl-4-methoxyphenyl)-N-methylpropan-2-amine
CID 168924254
2-ethenyl-3-propan-2-yloxynaphthalene;2-propan-2-yloxynaphthalene
CID 173224247
2-methoxy-1-propan-2-yloxy-4-prop-2-enylbenzene
CID 57350376
2-ethenyl-1,4-bis(1-ethoxyethoxy)benzene
CID 102247848
4-bromo-2-ethenyl-1-pent-4-en-2-yloxybenzene
CID 130287639
4-ethenyl-3-propan-2-yloxybenzoyl chloride
CID 87786488

Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium?
The IUPAC name of (3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium (CID 102326558) is (3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium.
What is the SMILES notation for (3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium?
The canonical SMILES for (3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium is C=Cc1cc(C[N+](C)(C)CC[N+](C)(C)C)ccc1OC(C)C.
What is the InChIKey of (3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium?
The InChIKey is ISBQRLLPUSSFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O/c1-9-18-14-17(10-11-19(18)22-16(2)3)15-21(7,8)13-12-20(4,5)6/h9-11,14,16H,1,12-13,15H2,2-8H3/q+2.
What are the key properties of (3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium?
(3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium has a molecular weight of 306.49 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-4-propan-2-yloxyphenyl)methyl-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium is sourced from PubChem (CID 102326558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).