N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride

C29H34ClN3O4 — CID 54762457

IUPACN-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride
SMILES[Cl-].c1cc[n+]2cc3ccc(Nc4ccc(N5CCOCCOCCOCCOCC5)cc4)cc3cc2c1
InChIInChI=1S/C29H33N3O4.ClH/c1-2-10-32-23-24-4-5-27(21-25(24)22-29(32)3-1)30-26-6-8-28(9-7-26)31-11-13-33-15-17-35-19-20-36-18-16-34-14-12-31;/h1-10,21-23H,11-20H2;1H
InChIKeyNVRHZWZIWBJIDR-UHFFFAOYSA-N
MW524.06 g/mol
LogP1.21
Rot. Bonds3

About N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride

N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride (PubChem CID 54762457) has the molecular formula C29H34ClN3O4 and a molecular weight of 524.06 g/mol. Its IUPAC name is N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride.

Molecular Properties

Compound NameN-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride
PubChem CID54762457
Molecular FormulaC29H34ClN3O4
Molecular Weight524.06 g/mol
Exact Mass523.22
IUPAC NameN-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride
SMILES[Cl-].c1cc[n+]2cc3ccc(Nc4ccc(N5CCOCCOCCOCCOCC5)cc4)cc3cc2c1
InChIInChI=1S/C29H33N3O4.ClH/c1-2-10-32-23-24-4-5-27(21-25(24)22-29(32)3-1)30-26-6-8-28(9-7-26)31-11-13-33-15-17-35-19-20-36-18-16-34-14-12-31;/h1-10,21-23H,11-20H2;1H
InChIKeyNVRHZWZIWBJIDR-UHFFFAOYSA-N
XLogP1.21
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride?
The IUPAC name of N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride (CID 54762457) is N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride.
What is the SMILES notation for N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride?
The canonical SMILES for N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride is [Cl-].c1cc[n+]2cc3ccc(Nc4ccc(N5CCOCCOCCOCCOCC5)cc4)cc3cc2c1.
What is the InChIKey of N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride?
The InChIKey is NVRHZWZIWBJIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4.ClH/c1-2-10-32-23-24-4-5-27(21-25(24)22-29(32)3-1)30-26-6-8-28(9-7-26)31-11-13-33-15-17-35-19-20-36-18-16-34-14-12-31;/h1-10,21-23H,11-20H2;1H.
What are the key properties of N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride?
N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride has a molecular weight of 524.06 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]benzo[b]quinolizin-5-ium-9-amine chloride is sourced from PubChem (CID 54762457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).