1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane

C17H19BrN3+ — CID 145136115

IUPAC1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane
SMILESCC.Nc1cc[n+](Cc2ccc3cncc(Br)c3c2)cc1
InChIInChI=1S/C15H12BrN3.C2H6/c16-15-9-18-8-12-2-1-11(7-14(12)15)10-19-5-3-13(17)4-6-19;1-2/h1-9,17H,10H2;1-2H3/p+1
InChIKeyZQXGSPCBXHGPIT-UHFFFAOYSA-O
MW345.26 g/mol
LogP3.94
Rot. Bonds2

About 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane

1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane (PubChem CID 145136115) has the molecular formula C17H19BrN3+ and a molecular weight of 345.26 g/mol. Its IUPAC name is 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane.

Molecular Properties

Compound Name1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane
PubChem CID145136115
Molecular FormulaC17H19BrN3+
Molecular Weight345.26 g/mol
Exact Mass344.08
IUPAC Name1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane
SMILESCC.Nc1cc[n+](Cc2ccc3cncc(Br)c3c2)cc1
InChIInChI=1S/C15H12BrN3.C2H6/c16-15-9-18-8-12-2-1-11(7-14(12)15)10-19-5-3-13(17)4-6-19;1-2/h1-9,17H,10H2;1-2H3/p+1
InChIKeyZQXGSPCBXHGPIT-UHFFFAOYSA-O
XLogP3.94
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-7-m-tolyl-1,6-naphthyridine
CID 44434750
3-Bromo-4-piperidinoquinoline
CID 817514
1-[3-(3,5-Dimethylphenyl)quinolin-4-yl]piperidin-4-amine
CID 122444866
1-[[6-[(4-Aminoquinolin-1-ium-1-yl)methyl]naphthalen-2-yl]methyl]quinolin-1-ium-4-amine
CID 10793716
2,24,34-Trimethyl-9,17,30-triaza-5,21,26-triazoniaheptacyclo[11.11.7.25,8.218,21.226,29.13,23.111,15]nonatriaconta-1(24),2,5(39),6,8(38),11,13,15(37),18,20,23(34),26(33),27,29(32),35-pentadecaene tribromide
CID 11193641
N'-(7-pyridin-4-ylisoquinolin-5-yl)ethane-1,2-diamine
CID 25113026
7-bromo-N-[(2,6-dimethylphenyl)methyl]quinolin-4-amine;hydrochloride
CID 44523613
4-N-[3-(4-bromophenyl)quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 44537288
6-(4-bromophenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)quinolin-4-amine
CID 46927902
4-Bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium
CID 10395597
4-Isoquinolin-7-ylaniline
CID 82583791
2-(4-Bromophenyl)isoquinolin-2-ium bromide
CID 162675056

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane?
The IUPAC name of 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane (CID 145136115) is 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane.
What is the SMILES notation for 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane?
The canonical SMILES for 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane is CC.Nc1cc[n+](Cc2ccc3cncc(Br)c3c2)cc1.
What is the InChIKey of 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane?
The InChIKey is ZQXGSPCBXHGPIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12BrN3.C2H6/c16-15-9-18-8-12-2-1-11(7-14(12)15)10-19-5-3-13(17)4-6-19;1-2/h1-9,17H,10H2;1-2H3/p+1.
What are the key properties of 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane?
1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane has a molecular weight of 345.26 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromoisoquinolin-6-yl)methyl]pyridin-1-ium-4-amine;ethane is sourced from PubChem (CID 145136115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).