1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol

C29H27N5O2 — CID 166989370

IUPAC1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol
SMILESC=N/C(=C\C=C/C)CN(Cc1ccccn1)c1ccccc1/N=N/c1c(O)ccc2ccc(O)cc12
InChIInChI=1S/C29H27N5O2/c1-3-4-9-22(30-2)19-34(20-23-10-7-8-17-31-23)27-12-6-5-11-26(27)32-33-29-25-18-24(35)15-13-21(25)14-16-28(29)36/h3-18,35-36H,2,19-20H2,1H3/b4-3-,22-9-,33-32+
InChIKeyWYPSCCZXARGLBY-SQJBNDNMSA-N
MW477.57 g/mol
LogP7.23
Rot. Bonds9

About 1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol

1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol (PubChem CID 166989370) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol.

Molecular Properties

Compound Name1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol
PubChem CID166989370
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol
SMILESC=N/C(=C\C=C/C)CN(Cc1ccccn1)c1ccccc1/N=N/c1c(O)ccc2ccc(O)cc12
InChIInChI=1S/C29H27N5O2/c1-3-4-9-22(30-2)19-34(20-23-10-7-8-17-31-23)27-12-6-5-11-26(27)32-33-29-25-18-24(35)15-13-21(25)14-16-28(29)36/h3-18,35-36H,2,19-20H2,1H3/b4-3-,22-9-,33-32+
InChIKeyWYPSCCZXARGLBY-SQJBNDNMSA-N
XLogP7.23
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[[2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-7-methylnaphthalen-2-ol
CID 163854351
1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol
CID 146993534
1-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,6-diol
CID 146350312
3-[bis(pyridin-2-ylmethyl)amino]-4-methylphenol
CID 22223339
2-[methyl(pyridin-2-ylmethyl)amino]phenol
CID 100991764
1-[(4-amino-6-methyl-1,3,5-triazin-2-yl)diazenyl]naphthalene-2,7-diol
CID 163624701
4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol
CID 101365814
N'-[(Z)-2-ethyliminopent-3-enyl]-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 169201494
4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 153167556
4-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]diazenyl]benzoic acid
CID 136672894
2,6-bis[bis(pyridin-2-ylmethyl)amino]-4-propan-2-ylphenol
CID 138529941
4-(1H-benzimidazol-2-yl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenol
CID 136866247

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol?
The IUPAC name of 1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol (CID 166989370) is 1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol.
What is the SMILES notation for 1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol?
The canonical SMILES for 1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol is C=N/C(=C\C=C/C)CN(Cc1ccccn1)c1ccccc1/N=N/c1c(O)ccc2ccc(O)cc12.
What is the InChIKey of 1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol?
The InChIKey is WYPSCCZXARGLBY-SQJBNDNMSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-3-4-9-22(30-2)19-34(20-23-10-7-8-17-31-23)27-12-6-5-11-26(27)32-33-29-25-18-24(35)15-13-21(25)14-16-28(29)36/h3-18,35-36H,2,19-20H2,1H3/b4-3-,22-9-,33-32+.
What are the key properties of 1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol?
1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol has a molecular weight of 477.57 g/mol, XLogP of 7.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[(2Z,4Z)-2-(methylideneamino)hexa-2,4-dienyl]-(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,7-diol is sourced from PubChem (CID 166989370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).