bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride

C32H38Br2Cl2N4O — CID 126456781

IUPACbis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride
SMILESCN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O
InChIInChI=1S/2C16H17BrN2.2ClH.H2O/c2*1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13;;;/h2*3-10,12H,11H2,1-2H3;2*1H;1H2/b2*16-9-;;;
InChIKeySINITTUSTZIIEN-SCCOKKCZSA-N
MW725.40 g/mol
LogP7.69
Rot. Bonds8

About bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride

bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride (PubChem CID 126456781) has the molecular formula C32H38Br2Cl2N4O and a molecular weight of 725.40 g/mol. Its IUPAC name is bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride
PubChem CID126456781
Molecular FormulaC32H38Br2Cl2N4O
Molecular Weight725.40 g/mol
Exact Mass722.08
IUPAC Namebis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride
SMILESCN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O
InChIInChI=1S/2C16H17BrN2.2ClH.H2O/c2*1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13;;;/h2*3-10,12H,11H2,1-2H3;2*1H;1H2/b2*16-9-;;;
InChIKeySINITTUSTZIIEN-SCCOKKCZSA-N
XLogP7.69
TPSA63.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.40
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Brompheniramine
CID 6834
Zimelidine
CID 5365247
Dexbrompheniramine
CID 16960
Zimelidine Dihydrochloride
CID 6436006
Zimeldine hydrochloride
CID 6420041
(2E)-3-(4-Bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amine
CID 5458656
(-)-Brompheniramine
CID 6328079
Zimelidine hydrochloride
CID 22313112
1-[3-[4-[4-[3-(3,4-Dimethylpyridin-1-ium-1-yl)propyl]phenyl]phenyl]propyl]-3,4-dimethylpyridin-1-ium dibromide
CID 24743361
(NE)-N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-pyridin-4-ylpropylidene]hydroxylamine
CID 136166933
(NE)-N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propylidene]hydroxylamine
CID 136167006
4'-(4-Bromophenyl)-2,2':6',2''-terpyridine
CID 10762837

Frequently Asked Questions

What is the IUPAC name of bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride?
The IUPAC name of bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride (CID 126456781) is bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride.
What is the SMILES notation for bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride?
The canonical SMILES for bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride is CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O.
What is the InChIKey of bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride?
The InChIKey is SINITTUSTZIIEN-SCCOKKCZSA-N. The full InChI is InChI=1S/2C16H17BrN2.2ClH.H2O/c2*1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13;;;/h2*3-10,12H,11H2,1-2H3;2*1H;1H2/b2*16-9-;;;.
What are the key properties of bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride?
bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride has a molecular weight of 725.40 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine);hydrate;dihydrochloride is sourced from PubChem (CID 126456781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).