[(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine

C20H28N2S — CID 146339711

IUPAC[(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine
SMILESC=C/C(=C\C=C/C)Cn1c(C)c(CN)c(=C/C(=C)SC)/c1=C\C
InChIInChI=1S/C20H28N2S/c1-7-10-11-17(8-2)14-22-16(5)19(13-21)18(20(22)9-3)12-15(4)23-6/h7-12H,2,4,13-14,21H2,1,3,5-6H3/b10-7-,17-11+,18-12-,20-9+
InChIKeyDSUQBZCHVFRKMR-VVDYOFNPSA-N
MW328.53 g/mol
LogP3.40
Rot. Bonds7

About [(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine

[(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine (PubChem CID 146339711) has the molecular formula C20H28N2S and a molecular weight of 328.53 g/mol. Its IUPAC name is [(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine.

Molecular Properties

Compound Name[(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine
PubChem CID146339711
Molecular FormulaC20H28N2S
Molecular Weight328.53 g/mol
Exact Mass328.20
IUPAC Name[(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine
SMILESC=C/C(=C\C=C/C)Cn1c(C)c(CN)c(=C/C(=C)SC)/c1=C\C
InChIInChI=1S/C20H28N2S/c1-7-10-11-17(8-2)14-22-16(5)19(13-21)18(20(22)9-3)12-15(4)23-6/h7-12H,2,4,13-14,21H2,1,3,5-6H3/b10-7-,17-11+,18-12-,20-9+
InChIKeyDSUQBZCHVFRKMR-VVDYOFNPSA-N
XLogP3.40
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine?
The IUPAC name of [(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine (CID 146339711) is [(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine.
What is the SMILES notation for [(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine?
The canonical SMILES for [(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine is C=C/C(=C\C=C/C)Cn1c(C)c(CN)c(=C/C(=C)SC)/c1=C\C.
What is the InChIKey of [(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine?
The InChIKey is DSUQBZCHVFRKMR-VVDYOFNPSA-N. The full InChI is InChI=1S/C20H28N2S/c1-7-10-11-17(8-2)14-22-16(5)19(13-21)18(20(22)9-3)12-15(4)23-6/h7-12H,2,4,13-14,21H2,1,3,5-6H3/b10-7-,17-11+,18-12-,20-9+.
What are the key properties of [(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine?
[(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine has a molecular weight of 328.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z,5E)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-5-ethylidene-2-methyl-4-(2-methylsulfanylprop-2-enylidene)pyrrol-3-yl]methanamine is sourced from PubChem (CID 146339711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).