N'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide

C14H20IN3 — CID 46189565

IUPACN'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide
SMILESC[n+]1cccc2ccc(NCCCCN)cc21.[I-]
InChIInChI=1S/C14H19N3.HI/c1-17-10-4-5-12-6-7-13(11-14(12)17)16-9-3-2-8-15;/h4-7,10-11H,2-3,8-9,15H2,1H3;1H
InChIKeyQBXWAQJHXRGZPD-UHFFFAOYSA-N
MW357.24 g/mol
LogP-1.18
Rot. Bonds5

About N'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide

N'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide (PubChem CID 46189565) has the molecular formula C14H20IN3 and a molecular weight of 357.24 g/mol. Its IUPAC name is N'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide.

Molecular Properties

Compound NameN'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide
PubChem CID46189565
Molecular FormulaC14H20IN3
Molecular Weight357.24 g/mol
Exact Mass357.07
IUPAC NameN'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide
SMILESC[n+]1cccc2ccc(NCCCCN)cc21.[I-]
InChIInChI=1S/C14H19N3.HI/c1-17-10-4-5-12-6-7-13(11-14(12)17)16-9-3-2-8-15;/h4-7,10-11H,2-3,8-9,15H2,1H3;1H
InChIKeyQBXWAQJHXRGZPD-UHFFFAOYSA-N
XLogP-1.18
TPSA41.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide?
The IUPAC name of N'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide (CID 46189565) is N'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide.
What is the SMILES notation for N'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide?
The canonical SMILES for N'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide is C[n+]1cccc2ccc(NCCCCN)cc21.[I-].
What is the InChIKey of N'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide?
The InChIKey is QBXWAQJHXRGZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3.HI/c1-17-10-4-5-12-6-7-13(11-14(12)17)16-9-3-2-8-15;/h4-7,10-11H,2-3,8-9,15H2,1H3;1H.
What are the key properties of N'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide?
N'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide has a molecular weight of 357.24 g/mol, XLogP of -1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-methylquinolin-1-ium-7-yl)butane-1,4-diamine iodide is sourced from PubChem (CID 46189565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).