ethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide

C32H48N6O2 — CID 177353173

IUPACethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide
SMILESC=C(/C=C(\C)CN1CCN(C(=C)/C=C\C(=C/C)C(=O)N(C)C)CC1)/C(=C\C=N\C)n1ccc(NC)cc1=O.CC
InChIInChI=1S/C30H42N6O2.C2H6/c1-9-26(30(38)33(7)8)11-10-25(4)35-18-16-34(17-19-35)22-23(2)20-24(3)28(12-14-31-5)36-15-13-27(32-6)21-29(36)37;1-2/h9-15,20-21,32H,3-4,16-19,22H2,1-2,5-8H3;1-2H3/b11-10-,23-20+,26-9+,28-12+,31-14+;
InChIKeyWWAHHISAGIMLJI-YGLZIACWSA-N
MW548.78 g/mol
LogP4.68
Rot. Bonds11

About ethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide

ethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide (PubChem CID 177353173) has the molecular formula C32H48N6O2 and a molecular weight of 548.78 g/mol. Its IUPAC name is ethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide.

Molecular Properties

Compound Nameethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide
PubChem CID177353173
Molecular FormulaC32H48N6O2
Molecular Weight548.78 g/mol
Exact Mass548.38
IUPAC Nameethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide
SMILESC=C(/C=C(\C)CN1CCN(C(=C)/C=C\C(=C/C)C(=O)N(C)C)CC1)/C(=C\C=N\C)n1ccc(NC)cc1=O.CC
InChIInChI=1S/C30H42N6O2.C2H6/c1-9-26(30(38)33(7)8)11-10-25(4)35-18-16-34(17-19-35)22-23(2)20-24(3)28(12-14-31-5)36-15-13-27(32-6)21-29(36)37;1-2/h9-15,20-21,32H,3-4,16-19,22H2,1-2,5-8H3;1-2H3/b11-10-,23-20+,26-9+,28-12+,31-14+;
InChIKeyWWAHHISAGIMLJI-YGLZIACWSA-N
XLogP4.68
TPSA73.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.78
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 ethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide?
The IUPAC name of ethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide (CID 177353173) is ethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide.
What is the SMILES notation for ethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide?
The canonical SMILES for ethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide is C=C(/C=C(\C)CN1CCN(C(=C)/C=C\C(=C/C)C(=O)N(C)C)CC1)/C(=C\C=N\C)n1ccc(NC)cc1=O.CC.
What is the InChIKey of ethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide?
The InChIKey is WWAHHISAGIMLJI-YGLZIACWSA-N. The full InChI is InChI=1S/C30H42N6O2.C2H6/c1-9-26(30(38)33(7)8)11-10-25(4)35-18-16-34(17-19-35)22-23(2)20-24(3)28(12-14-31-5)36-15-13-27(32-6)21-29(36)37;1-2/h9-15,20-21,32H,3-4,16-19,22H2,1-2,5-8H3;1-2H3/b11-10-,23-20+,26-9+,28-12+,31-14+;.
What are the key properties of ethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide?
ethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide has a molecular weight of 548.78 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,3Z)-2-ethylidene-N,N-dimethyl-5-[4-[(2E,5E)-2-methyl-5-[4-(methylamino)-2-oxo-1-pyridinyl]-4-methylidene-7-methyliminohepta-2,5-dienyl]piperazin-1-yl]hexa-3,5-dienamide is sourced from PubChem (CID 177353173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).