(1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride

C15H18Br2ClN — CID 15945546

IUPAC(1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESC=CC[C@@H]1Cc2c(Br)ccc(Br)c2[C@@H](CC=C)N1.Cl
InChIInChI=1S/C15H17Br2N.ClH/c1-3-5-10-9-11-12(16)7-8-13(17)15(11)14(18-10)6-4-2;/h3-4,7-8,10,14,18H,1-2,5-6,9H2;1H/t10-,14-;/m1./s1
InChIKeyWNUCDJWJJXMIAL-BWTUWSSMSA-N
MW407.58 g/mol
LogP5.34
Rot. Bonds4

About (1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride

(1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride (PubChem CID 15945546) has the molecular formula C15H18Br2ClN and a molecular weight of 407.58 g/mol. Its IUPAC name is (1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name(1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
PubChem CID15945546
Molecular FormulaC15H18Br2ClN
Molecular Weight407.58 g/mol
Exact Mass404.95
IUPAC Name(1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESC=CC[C@@H]1Cc2c(Br)ccc(Br)c2[C@@H](CC=C)N1.Cl
InChIInChI=1S/C15H17Br2N.ClH/c1-3-5-10-9-11-12(16)7-8-13(17)15(11)14(18-10)6-4-2;/h3-4,7-8,10,14,18H,1-2,5-6,9H2;1H/t10-,14-;/m1./s1
InChIKeyWNUCDJWJJXMIAL-BWTUWSSMSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The IUPAC name of (1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride (CID 15945546) is (1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride.
What is the SMILES notation for (1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The canonical SMILES for (1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride is C=CC[C@@H]1Cc2c(Br)ccc(Br)c2[C@@H](CC=C)N1.Cl.
What is the InChIKey of (1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The InChIKey is WNUCDJWJJXMIAL-BWTUWSSMSA-N. The full InChI is InChI=1S/C15H17Br2N.ClH/c1-3-5-10-9-11-12(16)7-8-13(17)15(11)14(18-10)6-4-2;/h3-4,7-8,10,14,18H,1-2,5-6,9H2;1H/t10-,14-;/m1./s1.
What are the key properties of (1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
(1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride has a molecular weight of 407.58 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-5,8-dibromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride is sourced from PubChem (CID 15945546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).