2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride

C35H46ClN5O4 — CID 6441372

IUPAC2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)OCCC[N+](C)(C)CCOC(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIInChI=1S/C35H46N5O4.ClH/c1-7-38(8-2)32-16-12-28(13-17-32)24-30(26-36)34(41)43-22-11-20-40(5,6)21-23-44-35(42)31(27-37)25-29-14-18-33(19-15-29)39(9-3)10-4;/h12-19,24-25H,7-11,20-23H2,1-6H3;1H/q+1;/p-1/b30-24+,31-25+;
InChIKeyDLNMMVNCTSAPOW-LMKNCCGPSA-M
MW636.24 g/mol
LogP2.45
Rot. Bonds17

About 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride

2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride (PubChem CID 6441372) has the molecular formula C35H46ClN5O4 and a molecular weight of 636.24 g/mol. Its IUPAC name is 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride.

Molecular Properties

Compound Name2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride
PubChem CID6441372
Molecular FormulaC35H46ClN5O4
Molecular Weight636.24 g/mol
Exact Mass635.32
IUPAC Name2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride
SMILESCCN(CC)c1ccc(/C=C(\C#N)C(=O)OCCC[N+](C)(C)CCOC(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIInChI=1S/C35H46N5O4.ClH/c1-7-38(8-2)32-16-12-28(13-17-32)24-30(26-36)34(41)43-22-11-20-40(5,6)21-23-44-35(42)31(27-37)25-29-14-18-33(19-15-29)39(9-3)10-4;/h12-19,24-25H,7-11,20-23H2,1-6H3;1H/q+1;/p-1/b30-24+,31-25+;
InChIKeyDLNMMVNCTSAPOW-LMKNCCGPSA-M
XLogP2.45
TPSA106.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride?
The IUPAC name of 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride (CID 6441372) is 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride.
What is the SMILES notation for 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride?
The canonical SMILES for 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride is CCN(CC)c1ccc(/C=C(\C#N)C(=O)OCCC[N+](C)(C)CCOC(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2)cc1.[Cl-].
What is the InChIKey of 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride?
The InChIKey is DLNMMVNCTSAPOW-LMKNCCGPSA-M. The full InChI is InChI=1S/C35H46N5O4.ClH/c1-7-38(8-2)32-16-12-28(13-17-32)24-30(26-36)34(41)43-22-11-20-40(5,6)21-23-44-35(42)31(27-37)25-29-14-18-33(19-15-29)39(9-3)10-4;/h12-19,24-25H,7-11,20-23H2,1-6H3;1H/q+1;/p-1/b30-24+,31-25+;.
What are the key properties of 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride?
2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride has a molecular weight of 636.24 g/mol, XLogP of 2.45, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxyethyl-[3-[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxypropyl]-dimethylazanium chloride is sourced from PubChem (CID 6441372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).