N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide

C27H29BrN2O — CID 87521029

IUPACN,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(N(CC)CC)cc2OC)c2ccccc21.[Br-]
InChIInChI=1S/C27H29N2O.BrH/c1-5-18-29-24-14-10-8-12-21(24)27(22-13-9-11-15-25(22)29)23-17-16-20(19-26(23)30-4)28(6-2)7-3;/h5,8-17,19H,1,6-7,18H2,2-4H3;1H/q+1;/p-1
InChIKeySJSSXYLSXXYFQH-UHFFFAOYSA-M
MW477.45 g/mol
LogP2.99
Rot. Bonds7

About N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide

N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide (PubChem CID 87521029) has the molecular formula C27H29BrN2O and a molecular weight of 477.45 g/mol. Its IUPAC name is N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide.

Molecular Properties

Compound NameN,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide
PubChem CID87521029
Molecular FormulaC27H29BrN2O
Molecular Weight477.45 g/mol
Exact Mass476.15
IUPAC NameN,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide
SMILESC=CC[n+]1c2ccccc2c(-c2ccc(N(CC)CC)cc2OC)c2ccccc21.[Br-]
InChIInChI=1S/C27H29N2O.BrH/c1-5-18-29-24-14-10-8-12-21(24)27(22-13-9-11-15-25(22)29)23-17-16-20(19-26(23)30-4)28(6-2)7-3;/h5,8-17,19H,1,6-7,18H2,2-4H3;1H/q+1;/p-1
InChIKeySJSSXYLSXXYFQH-UHFFFAOYSA-M
XLogP2.99
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
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'}

Analyze N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol
CID 87521095
5-(diethylamino)-2-(10-prop-2-enylacridin-10-ium-9-yl)phenol;5-hydroxy-2-methylbenzenesulfonate
CID 87526333
N,N-dimethyl-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide
CID 87521742
5-(diethylamino)-2-(10-methylacridin-10-ium-9-yl)phenol bromide
CID 87526326
N,N-diethyl-3,4-dimethoxyaniline
CID 82538204
N,N-diethyl-3-methoxy-4-(1-phenylbuta-1,3-dienyl)aniline
CID 139761075
2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione
CID 12847598
4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N,N-diethyl-3,5-dimethoxyaniline
CID 140963280
4-[2-[4-(diethylamino)-2-methylphenyl]-3-methoxyphenyl]-N,N-diethyl-3-methylaniline
CID 90719278
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline
CID 132591523
4-[5-[4-(diethylamino)-2-methylphenyl]-2,3,4-trimethoxy-6-methylphenyl]-N,N-diethyl-3-methylaniline
CID 87854299
(3E)-3-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126202963

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide?
The IUPAC name of N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide (CID 87521029) is N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide.
What is the SMILES notation for N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide?
The canonical SMILES for N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide is C=CC[n+]1c2ccccc2c(-c2ccc(N(CC)CC)cc2OC)c2ccccc21.[Br-].
What is the InChIKey of N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide?
The InChIKey is SJSSXYLSXXYFQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N2O.BrH/c1-5-18-29-24-14-10-8-12-21(24)27(22-13-9-11-15-25(22)29)23-17-16-20(19-26(23)30-4)28(6-2)7-3;/h5,8-17,19H,1,6-7,18H2,2-4H3;1H/q+1;/p-1.
What are the key properties of N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide?
N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide has a molecular weight of 477.45 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methoxy-4-(10-prop-2-enylacridin-10-ium-9-yl)aniline bromide is sourced from PubChem (CID 87521029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).