(2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid

C19H20N2O2 — CID 142090181

IUPAC(2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid
SMILESC=C/C=c1/c(/C=N/C(=C/C)/C(=C\C=C)C(=O)O)c(N)ccc1=C
InChIInChI=1S/C19H20N2O2/c1-5-8-14-13(4)10-11-17(20)16(14)12-21-18(7-3)15(9-6-2)19(22)23/h5-12H,1-2,4,20H2,3H3,(H,22,23)/b14-8+,15-9+,18-7+,21-12+
InChIKeyLIGGDSPTOWJHKE-HVOMTUEDSA-N
MW308.38 g/mol
LogP2.17
Rot. Bonds6

About (2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid

(2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid (PubChem CID 142090181) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid
PubChem CID142090181
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name(2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid
SMILESC=C/C=c1/c(/C=N/C(=C/C)/C(=C\C=C)C(=O)O)c(N)ccc1=C
InChIInChI=1S/C19H20N2O2/c1-5-8-14-13(4)10-11-17(20)16(14)12-21-18(7-3)15(9-6-2)19(22)23/h5-12H,1-2,4,20H2,3H3,(H,22,23)/b14-8+,15-9+,18-7+,21-12+
InChIKeyLIGGDSPTOWJHKE-HVOMTUEDSA-N
XLogP2.17
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid?
The IUPAC name of (2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid (CID 142090181) is (2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid is C=C/C=c1/c(/C=N/C(=C/C)/C(=C\C=C)C(=O)O)c(N)ccc1=C.
What is the InChIKey of (2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid?
The InChIKey is LIGGDSPTOWJHKE-HVOMTUEDSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-5-8-14-13(4)10-11-17(20)16(14)12-21-18(7-3)15(9-6-2)19(22)23/h5-12H,1-2,4,20H2,3H3,(H,22,23)/b14-8+,15-9+,18-7+,21-12+.
What are the key properties of (2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid?
(2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-1-[[(6E)-2-amino-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-dien-1-yl]methylideneamino]prop-1-enyl]penta-2,4-dienoic acid is sourced from PubChem (CID 142090181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).