N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride

C26H32ClN3 — CID 25113438

IUPACN-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
SMILESCC/N=C1\C=CC(=C(c2ccc(NCC)cc2)c2ccc(NCC)cc2)C=C1C.Cl
InChIInChI=1S/C26H31N3.ClH/c1-5-27-23-13-8-20(9-14-23)26(21-10-15-24(16-11-21)28-6-2)22-12-17-25(29-7-3)19(4)18-22;/h8-18,27-28H,5-7H2,1-4H3;1H/b29-25+;
InChIKeyQXSQDMWWOZFKDK-DPWCPDSHSA-N
MW422.02 g/mol
LogP6.75
Rot. Bonds7

About N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride

N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride (PubChem CID 25113438) has the molecular formula C26H32ClN3 and a molecular weight of 422.02 g/mol. Its IUPAC name is N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride.

Molecular Properties

Compound NameN-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
PubChem CID25113438
Molecular FormulaC26H32ClN3
Molecular Weight422.02 g/mol
Exact Mass421.23
IUPAC NameN-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride
SMILESCC/N=C1\C=CC(=C(c2ccc(NCC)cc2)c2ccc(NCC)cc2)C=C1C.Cl
InChIInChI=1S/C26H31N3.ClH/c1-5-27-23-13-8-20(9-14-23)26(21-10-15-24(16-11-21)28-6-2)22-12-17-25(29-7-3)19(4)18-22;/h8-18,27-28H,5-7H2,1-4H3;1H/b29-25+;
InChIKeyQXSQDMWWOZFKDK-DPWCPDSHSA-N
XLogP6.75
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.02
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride?
The IUPAC name of N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride (CID 25113438) is N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride.
What is the SMILES notation for N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride?
The canonical SMILES for N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride is CC/N=C1\C=CC(=C(c2ccc(NCC)cc2)c2ccc(NCC)cc2)C=C1C.Cl.
What is the InChIKey of N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride?
The InChIKey is QXSQDMWWOZFKDK-DPWCPDSHSA-N. The full InChI is InChI=1S/C26H31N3.ClH/c1-5-27-23-13-8-20(9-14-23)26(21-10-15-24(16-11-21)28-6-2)22-12-17-25(29-7-3)19(4)18-22;/h8-18,27-28H,5-7H2,1-4H3;1H/b29-25+;.
What are the key properties of N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride?
N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride has a molecular weight of 422.02 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[4-(ethylamino)phenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;hydrochloride is sourced from PubChem (CID 25113438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).