[2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium

C25H26ClN4O+ — CID 155696955

IUPAC[2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium
SMILESO[NH2+]c1cccnc1Nc1ccc(Nc2ccc(C34CC5CC3CC5C4)cc2Cl)cc1
InChIInChI=1S/C25H25ClN4O/c26-21-12-17(25-13-15-10-18(25)11-16(15)14-25)3-8-22(21)28-19-4-6-20(7-5-19)29-24-23(30-31)2-1-9-27-24/h1-9,12,15-16,18,28,30-31H,10-11,13-14H2,(H,27,29)/p+1
InChIKeyCLDCJNLQNHMNSG-UHFFFAOYSA-O
MW433.96 g/mol
LogP5.49
Rot. Bonds6

About [2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium

[2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium (PubChem CID 155696955) has the molecular formula C25H26ClN4O+ and a molecular weight of 433.96 g/mol. Its IUPAC name is [2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium.

Molecular Properties

Compound Name[2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium
PubChem CID155696955
Molecular FormulaC25H26ClN4O+
Molecular Weight433.96 g/mol
Exact Mass433.18
IUPAC Name[2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium
SMILESO[NH2+]c1cccnc1Nc1ccc(Nc2ccc(C34CC5CC3CC5C4)cc2Cl)cc1
InChIInChI=1S/C25H25ClN4O/c26-21-12-17(25-13-15-10-18(25)11-16(15)14-25)3-8-22(21)28-19-4-6-20(7-5-19)29-24-23(30-31)2-1-9-27-24/h1-9,12,15-16,18,28,30-31H,10-11,13-14H2,(H,27,29)/p+1
InChIKeyCLDCJNLQNHMNSG-UHFFFAOYSA-O
XLogP5.49
TPSA73.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.96
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium?
The IUPAC name of [2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium (CID 155696955) is [2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium.
What is the SMILES notation for [2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium?
The canonical SMILES for [2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium is O[NH2+]c1cccnc1Nc1ccc(Nc2ccc(C34CC5CC3CC5C4)cc2Cl)cc1.
What is the InChIKey of [2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium?
The InChIKey is CLDCJNLQNHMNSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25ClN4O/c26-21-12-17(25-13-15-10-18(25)11-16(15)14-25)3-8-22(21)28-19-4-6-20(7-5-19)29-24-23(30-31)2-1-9-27-24/h1-9,12,15-16,18,28,30-31H,10-11,13-14H2,(H,27,29)/p+1.
What are the key properties of [2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium?
[2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium has a molecular weight of 433.96 g/mol, XLogP of 5.49, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-chloro-4-(1-tricyclo[3.3.0.03,7]octanyl)anilino]anilino]-3-pyridinyl]-hydroxyazanium is sourced from PubChem (CID 155696955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).