1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine

C34H28N4+2 — CID 10255017

IUPAC1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine
SMILESNc1cc[n+](Cc2ccc3ccc4ccc(C[n+]5ccc(N)c6ccccc65)cc4c3c2)c2ccccc12
InChIInChI=1S/C34H26N4/c35-31-15-17-37(33-7-3-1-5-27(31)33)21-23-9-11-25-13-14-26-12-10-24(20-30(26)29(25)19-23)22-38-18-16-32(36)28-6-2-4-8-34(28)38/h1-20,35-36H,21-22H2/p+2
InChIKeyCFHLJLPLEIYIHZ-UHFFFAOYSA-P
MW492.63 g/mol
LogP6.14
Rot. Bonds4

About 1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine

1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine (PubChem CID 10255017) has the molecular formula C34H28N4+2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine.

Molecular Properties

Compound Name1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine
PubChem CID10255017
Molecular FormulaC34H28N4+2
Molecular Weight492.63 g/mol
Exact Mass492.23
IUPAC Name1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine
SMILESNc1cc[n+](Cc2ccc3ccc4ccc(C[n+]5ccc(N)c6ccccc65)cc4c3c2)c2ccccc12
InChIInChI=1S/C34H26N4/c35-31-15-17-37(33-7-3-1-5-27(31)33)21-23-9-11-25-13-14-26-12-10-24(20-30(26)29(25)19-23)22-38-18-16-32(36)28-6-2-4-8-34(28)38/h1-20,35-36H,21-22H2/p+2
InChIKeyCFHLJLPLEIYIHZ-UHFFFAOYSA-P
XLogP6.14
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine?
The IUPAC name of 1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine (CID 10255017) is 1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine.
What is the SMILES notation for 1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine?
The canonical SMILES for 1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine is Nc1cc[n+](Cc2ccc3ccc4ccc(C[n+]5ccc(N)c6ccccc65)cc4c3c2)c2ccccc12.
What is the InChIKey of 1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine?
The InChIKey is CFHLJLPLEIYIHZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H26N4/c35-31-15-17-37(33-7-3-1-5-27(31)33)21-23-9-11-25-13-14-26-12-10-24(20-30(26)29(25)19-23)22-38-18-16-32(36)28-6-2-4-8-34(28)38/h1-20,35-36H,21-22H2/p+2.
What are the key properties of 1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine?
1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine has a molecular weight of 492.63 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(4-aminoquinolin-1-ium-1-yl)methyl]phenanthren-3-yl]methyl]quinolin-1-ium-4-amine is sourced from PubChem (CID 10255017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).