(E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine

C22H34N2 — CID 135233711

IUPAC(E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine
SMILESC=C(CC)N/C=C/CCC(C)C1=CC(C)=C(C(=C)N(C)C)C(=C)C1
InChIInChI=1S/C22H34N2/c1-9-19(5)23-13-11-10-12-16(2)21-14-17(3)22(18(4)15-21)20(6)24(7)8/h11,13,15-16,23H,3,5-6,9-10,12,14H2,1-2,4,7-8H3/b13-11+
InChIKeyLOCGOQSUGPHLHL-ACCUITESSA-N
MW326.53 g/mol
LogP5.71
Rot. Bonds9

About (E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine

(E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine (PubChem CID 135233711) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is (E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine.

Molecular Properties

Compound Name(E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine
PubChem CID135233711
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name(E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine
SMILESC=C(CC)N/C=C/CCC(C)C1=CC(C)=C(C(=C)N(C)C)C(=C)C1
InChIInChI=1S/C22H34N2/c1-9-19(5)23-13-11-10-12-16(2)21-14-17(3)22(18(4)15-21)20(6)24(7)8/h11,13,15-16,23H,3,5-6,9-10,12,14H2,1-2,4,7-8H3/b13-11+
InChIKeyLOCGOQSUGPHLHL-ACCUITESSA-N
XLogP5.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine?
The IUPAC name of (E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine (CID 135233711) is (E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine.
What is the SMILES notation for (E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine?
The canonical SMILES for (E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine is C=C(CC)N/C=C/CCC(C)C1=CC(C)=C(C(=C)N(C)C)C(=C)C1.
What is the InChIKey of (E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine?
The InChIKey is LOCGOQSUGPHLHL-ACCUITESSA-N. The full InChI is InChI=1S/C22H34N2/c1-9-19(5)23-13-11-10-12-16(2)21-14-17(3)22(18(4)15-21)20(6)24(7)8/h11,13,15-16,23H,3,5-6,9-10,12,14H2,1-2,4,7-8H3/b13-11+.
What are the key properties of (E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine?
(E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine has a molecular weight of 326.53 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-but-1-en-2-yl-5-[4-[1-(dimethylamino)ethenyl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]hex-1-en-1-amine is sourced from PubChem (CID 135233711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).