ethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one

C25H40N2O — CID 145030827

IUPACethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one
SMILESC=CCCCN(CCCN1CC(/C=C\C)=C(/C=C\C)C1=O)CC(=C)C=C.CC
InChIInChI=1S/C23H34N2O.C2H6/c1-6-10-11-15-24(18-20(5)9-4)16-12-17-25-19-21(13-7-2)22(14-8-3)23(25)26;1-2/h6-9,13-14H,1,4-5,10-12,15-19H2,2-3H3;1-2H3/b13-7-,14-8-;
InChIKeyXRULWLCKPCIEOV-QMRHWWNPSA-N
MW384.61 g/mol
LogP5.70
Rot. Bonds13

About ethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one

ethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one (PubChem CID 145030827) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is ethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Nameethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one
PubChem CID145030827
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC Nameethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one
SMILESC=CCCCN(CCCN1CC(/C=C\C)=C(/C=C\C)C1=O)CC(=C)C=C.CC
InChIInChI=1S/C23H34N2O.C2H6/c1-6-10-11-15-24(18-20(5)9-4)16-12-17-25-19-21(13-7-2)22(14-8-3)23(25)26;1-2/h6-9,13-14H,1,4-5,10-12,15-19H2,2-3H3;1-2H3/b13-7-,14-8-;
InChIKeyXRULWLCKPCIEOV-QMRHWWNPSA-N
XLogP5.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one?
The IUPAC name of ethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one (CID 145030827) is ethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one.
What is the SMILES notation for ethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one?
The canonical SMILES for ethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one is C=CCCCN(CCCN1CC(/C=C\C)=C(/C=C\C)C1=O)CC(=C)C=C.CC.
What is the InChIKey of ethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one?
The InChIKey is XRULWLCKPCIEOV-QMRHWWNPSA-N. The full InChI is InChI=1S/C23H34N2O.C2H6/c1-6-10-11-15-24(18-20(5)9-4)16-12-17-25-19-21(13-7-2)22(14-8-3)23(25)26;1-2/h6-9,13-14H,1,4-5,10-12,15-19H2,2-3H3;1-2H3/b13-7-,14-8-;.
What are the key properties of ethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one?
ethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one has a molecular weight of 384.61 g/mol, XLogP of 5.70, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[2-methylidenebut-3-enyl(pent-4-enyl)amino]propyl]-3,4-bis[(Z)-prop-1-enyl]-2H-pyrrol-5-one is sourced from PubChem (CID 145030827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).