1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride

C19H18ClNO2S2 — CID 110182033

IUPAC1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride
SMILESC(C[NH2+]Cc1ccc2c(c1)OCO2)=C(c1ccsc1)c1ccsc1.[Cl-]
InChIInChI=1S/C19H17NO2S2.ClH/c1-2-18-19(22-13-21-18)9-14(1)10-20-6-3-17(15-4-7-23-11-15)16-5-8-24-12-16;/h1-5,7-9,11-12,20H,6,10,13H2;1H
InChIKeyOFPMMNRPAKMHCZ-UHFFFAOYSA-N
MW391.95 g/mol
LogP0.74
Rot. Bonds6

About 1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride

1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride (PubChem CID 110182033) has the molecular formula C19H18ClNO2S2 and a molecular weight of 391.95 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride
PubChem CID110182033
Molecular FormulaC19H18ClNO2S2
Molecular Weight391.95 g/mol
Exact Mass391.05
IUPAC Name1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride
SMILESC(C[NH2+]Cc1ccc2c(c1)OCO2)=C(c1ccsc1)c1ccsc1.[Cl-]
InChIInChI=1S/C19H17NO2S2.ClH/c1-2-18-19(22-13-21-18)9-14(1)10-20-6-3-17(15-4-7-23-11-15)16-5-8-24-12-16;/h1-5,7-9,11-12,20H,6,10,13H2;1H
InChIKeyOFPMMNRPAKMHCZ-UHFFFAOYSA-N
XLogP0.74
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium
CID 7248452
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-3-carboxamide
CID 18152283
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
CID 164631193
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine
CID 61473215
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 119065330
[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 51635588
2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium
CID 6997529
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 30267459
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
5-pent-2-ynyl-1,3-benzodioxole
CID 175908044

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride (CID 110182033) is 1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride is C(C[NH2+]Cc1ccc2c(c1)OCO2)=C(c1ccsc1)c1ccsc1.[Cl-].
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride?
The InChIKey is OFPMMNRPAKMHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S2.ClH/c1-2-18-19(22-13-21-18)9-14(1)10-20-6-3-17(15-4-7-23-11-15)16-5-8-24-12-16;/h1-5,7-9,11-12,20H,6,10,13H2;1H.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride?
1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride has a molecular weight of 391.95 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[3,3-di(thiophen-3-yl)prop-2-enyl]azanium chloride is sourced from PubChem (CID 110182033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).