1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen

C22H34N2 — CID 156841408

IUPAC1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen
SMILESC=C(C)/C(C)=c1/cc(C(=C)NCCN2CCCCC2)cc/c1=C\C.[H][H]
InChIInChI=1S/C22H32N2.H2/c1-6-20-10-11-21(16-22(20)18(4)17(2)3)19(5)23-12-15-24-13-8-7-9-14-24;/h6,10-11,16,23H,2,5,7-9,12-15H2,1,3-4H3;1H/b20-6+,22-18-;
InChIKeyMDDULUBPKDZKIE-KQHSRGROSA-N
MW326.53 g/mol
LogP3.53
Rot. Bonds6

About 1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen

1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen (PubChem CID 156841408) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen.

Molecular Properties

Compound Name1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen
PubChem CID156841408
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen
SMILESC=C(C)/C(C)=c1/cc(C(=C)NCCN2CCCCC2)cc/c1=C\C.[H][H]
InChIInChI=1S/C22H32N2.H2/c1-6-20-10-11-21(16-22(20)18(4)17(2)3)19(5)23-12-15-24-13-8-7-9-14-24;/h6,10-11,16,23H,2,5,7-9,12-15H2,1,3-4H3;1H/b20-6+,22-18-;
InChIKeyMDDULUBPKDZKIE-KQHSRGROSA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen?
The IUPAC name of 1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen (CID 156841408) is 1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen.
What is the SMILES notation for 1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen?
The canonical SMILES for 1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen is C=C(C)/C(C)=c1/cc(C(=C)NCCN2CCCCC2)cc/c1=C\C.[H][H].
What is the InChIKey of 1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen?
The InChIKey is MDDULUBPKDZKIE-KQHSRGROSA-N. The full InChI is InChI=1S/C22H32N2.H2/c1-6-20-10-11-21(16-22(20)18(4)17(2)3)19(5)23-12-15-24-13-8-7-9-14-24;/h6,10-11,16,23H,2,5,7-9,12-15H2,1,3-4H3;1H/b20-6+,22-18-;.
What are the key properties of 1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen?
1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen has a molecular weight of 326.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,4E)-4-ethylidene-3-(3-methylbut-3-en-2-ylidene)cyclohexa-1,5-dien-1-yl]-N-(2-piperidin-1-ylethyl)ethenamine;molecular hydrogen is sourced from PubChem (CID 156841408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).