6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane

C31H46N4 — CID 145086619

IUPAC6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(N)n2)c1.CC.CC1CCCCC1
InChIInChI=1S/C22H26N4.C7H14.C2H6/c1-6-16(14-24-3)20-11-12-21(25-22(20)23)19-10-8-9-18(13-19)17(7-2)15-26(4)5;1-7-5-3-2-4-6-7;1-2/h6-15H,2H2,1,3-5H3,(H2,23,25);7H,2-6H2,1H3;1-2H3/b16-6+,17-15+,24-14+;;
InChIKeyMOMJIGXHLGWMHW-OZYHKOLNSA-N
MW474.74 g/mol
LogP8.14
Rot. Bonds6

About 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane

6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane (PubChem CID 145086619) has the molecular formula C31H46N4 and a molecular weight of 474.74 g/mol. Its IUPAC name is 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane.

Molecular Properties

Compound Name6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane
PubChem CID145086619
Molecular FormulaC31H46N4
Molecular Weight474.74 g/mol
Exact Mass474.37
IUPAC Name6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(N)n2)c1.CC.CC1CCCCC1
InChIInChI=1S/C22H26N4.C7H14.C2H6/c1-6-16(14-24-3)20-11-12-21(25-22(20)23)19-10-8-9-18(13-19)17(7-2)15-26(4)5;1-7-5-3-2-4-6-7;1-2/h6-15H,2H2,1,3-5H3,(H2,23,25);7H,2-6H2,1H3;1-2H3/b16-6+,17-15+,24-14+;;
InChIKeyMOMJIGXHLGWMHW-OZYHKOLNSA-N
XLogP8.14
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane?
The IUPAC name of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane (CID 145086619) is 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane.
What is the SMILES notation for 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane?
The canonical SMILES for 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane is C=C/C(=C\N(C)C)c1cccc(-c2ccc(C(=C/C)/C=N/C)c(N)n2)c1.CC.CC1CCCCC1.
What is the InChIKey of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane?
The InChIKey is MOMJIGXHLGWMHW-OZYHKOLNSA-N. The full InChI is InChI=1S/C22H26N4.C7H14.C2H6/c1-6-16(14-24-3)20-11-12-21(25-22(20)23)19-10-8-9-18(13-19)17(7-2)15-26(4)5;1-7-5-3-2-4-6-7;1-2/h6-15H,2H2,1,3-5H3,(H2,23,25);7H,2-6H2,1H3;1-2H3/b16-6+,17-15+,24-14+;;.
What are the key properties of 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane?
6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane has a molecular weight of 474.74 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine;ethane;methylcyclohexane is sourced from PubChem (CID 145086619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).