5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol

C26H27N2O+ — CID 87521095

IUPAC5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(N(CC)CC)cc2O)c2ccccc21
InChIInChI=1S/C26H26N2O/c1-4-17-28-23-13-9-7-11-20(23)26(21-12-8-10-14-24(21)28)22-16-15-19(18-25(22)29)27(5-2)6-3/h4,7-16,18H,1,5-6,17H2,2-3H3/p+1
InChIKeyBWPRSKRJAUTEMD-UHFFFAOYSA-O
MW383.52 g/mol
LogP5.69
Rot. Bonds6

About 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol

5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol (PubChem CID 87521095) has the molecular formula C26H27N2O+ and a molecular weight of 383.52 g/mol. Its IUPAC name is 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol.

Molecular Properties

Compound Name5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol
PubChem CID87521095
Molecular FormulaC26H27N2O+
Molecular Weight383.52 g/mol
Exact Mass383.21
IUPAC Name5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(N(CC)CC)cc2O)c2ccccc21
InChIInChI=1S/C26H26N2O/c1-4-17-28-23-13-9-7-11-20(23)26(21-12-8-10-14-24(21)28)22-16-15-19(18-25(22)29)27(5-2)6-3/h4,7-16,18H,1,5-6,17H2,2-3H3/p+1
InChIKeyBWPRSKRJAUTEMD-UHFFFAOYSA-O
XLogP5.69
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate
CID 87526333
N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide
CID 87521029
5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide
CID 87526326
N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide
CID 87521742
5-(diethylamino)-2-(hydroxymethyl)phenol
CID 55255374
(2S)-2-amino-N-[4-(10-prop-2-enylacridin-10-ium-9-yl)phenyl]propanamide
CID 87804245
5-(diethylamino)-2-(phenyliminomethyl)phenol
CID 641174
2-amino-4-[4-(diethylamino)-2-hydroxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405002
3-[4-(diethylamino)-2-hydroxyphenyl]prop-2-enenitrile
CID 169484508
9-[4-(diethylamino)phenyl]-3-N,3-N,6-N,6-N-tetraethyl-10-methylacridin-10-ium-3,6-diamine
CID 144754130
5-(diethylamino)-2-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenol
CID 135621779
4-(diethylamino)-2-hydroxybenzaldehyde;hydrazine;hydrate
CID 159168735

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol?
The IUPAC name of 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol (CID 87521095) is 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol.
What is the SMILES notation for 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol?
The canonical SMILES for 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol is C=CC[n+]1c2ccccc2c(-c2ccc(N(CC)CC)cc2O)c2ccccc21.
What is the InChIKey of 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol?
The InChIKey is BWPRSKRJAUTEMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N2O/c1-4-17-28-23-13-9-7-11-20(23)26(21-12-8-10-14-24(21)28)22-16-15-19(18-25(22)29)27(5-2)6-3/h4,7-16,18H,1,5-6,17H2,2-3H3/p+1.
What are the key properties of 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol?
5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol has a molecular weight of 383.52 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol is sourced from PubChem (CID 87521095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).