4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline

C38H46N4O4 — CID 102518177

IUPAC4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline
SMILESCOCCN(CCOC)c1ccc(/C=C/c2ccc(-c3ccc(/C=C/c4ccc(N(CCOC)CCOC)cc4)cn3)nc2)cc1
InChIInChI=1S/C38H46N4O4/c1-43-25-21-41(22-26-44-2)35-15-9-31(10-16-35)5-7-33-13-19-37(39-29-33)38-20-14-34(30-40-38)8-6-32-11-17-36(18-12-32)42(23-27-45-3)24-28-46-4/h5-20,29-30H,21-28H2,1-4H3/b7-5+,8-6+
InChIKeyFQHDLUPIPHKVBQ-KQQUZDAGSA-N
MW622.81 g/mol
LogP6.68
Rot. Bonds19

About 4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline

4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline (PubChem CID 102518177) has the molecular formula C38H46N4O4 and a molecular weight of 622.81 g/mol. Its IUPAC name is 4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline.

Molecular Properties

Compound Name4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline
PubChem CID102518177
Molecular FormulaC38H46N4O4
Molecular Weight622.81 g/mol
Exact Mass622.35
IUPAC Name4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline
SMILESCOCCN(CCOC)c1ccc(/C=C/c2ccc(-c3ccc(/C=C/c4ccc(N(CCOC)CCOC)cc4)cn3)nc2)cc1
InChIInChI=1S/C38H46N4O4/c1-43-25-21-41(22-26-44-2)35-15-9-31(10-16-35)5-7-33-13-19-37(39-29-33)38-20-14-34(30-40-38)8-6-32-11-17-36(18-12-32)42(23-27-45-3)24-28-46-4/h5-20,29-30H,21-28H2,1-4H3/b7-5+,8-6+
InChIKeyFQHDLUPIPHKVBQ-KQQUZDAGSA-N
XLogP6.68
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline?
The IUPAC name of 4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline (CID 102518177) is 4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline.
What is the SMILES notation for 4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline?
The canonical SMILES for 4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline is COCCN(CCOC)c1ccc(/C=C/c2ccc(-c3ccc(/C=C/c4ccc(N(CCOC)CCOC)cc4)cn3)nc2)cc1.
What is the InChIKey of 4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline?
The InChIKey is FQHDLUPIPHKVBQ-KQQUZDAGSA-N. The full InChI is InChI=1S/C38H46N4O4/c1-43-25-21-41(22-26-44-2)35-15-9-31(10-16-35)5-7-33-13-19-37(39-29-33)38-20-14-34(30-40-38)8-6-32-11-17-36(18-12-32)42(23-27-45-3)24-28-46-4/h5-20,29-30H,21-28H2,1-4H3/b7-5+,8-6+.
What are the key properties of 4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline?
4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline has a molecular weight of 622.81 g/mol, XLogP of 6.68, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[5-[(E)-2-[4-[bis(2-methoxyethyl)amino]phenyl]ethenyl]-2-pyridinyl]-3-pyridinyl]ethenyl]-N,N-bis(2-methoxyethyl)aniline is sourced from PubChem (CID 102518177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).