ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide

C24H49N3O2 — CID 145460249

IUPACethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide
SMILESCC.CC/C=C(/NC(C=O)(CCCC)CCCC)N(C)CCCCCC(=O)NC
InChIInChI=1S/C22H43N3O2.C2H6/c1-6-9-16-22(19-26,17-10-7-2)24-20(14-8-3)25(5)18-13-11-12-15-21(27)23-4;1-2/h14,19,24H,6-13,15-18H2,1-5H3,(H,23,27);1-2H3/b20-14-;
InChIKeyLRQSICVIPBHRTN-VSOKSMTPSA-N
MW411.68 g/mol
LogP5.41
Rot. Bonds17

About ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide

ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide (PubChem CID 145460249) has the molecular formula C24H49N3O2 and a molecular weight of 411.68 g/mol. Its IUPAC name is ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide.

Molecular Properties

Compound Nameethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide
PubChem CID145460249
Molecular FormulaC24H49N3O2
Molecular Weight411.68 g/mol
Exact Mass411.38
IUPAC Nameethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide
SMILESCC.CC/C=C(/NC(C=O)(CCCC)CCCC)N(C)CCCCCC(=O)NC
InChIInChI=1S/C22H43N3O2.C2H6/c1-6-9-16-22(19-26,17-10-7-2)24-20(14-8-3)25(5)18-13-11-12-15-21(27)23-4;1-2/h14,19,24H,6-13,15-18H2,1-5H3,(H,23,27);1-2H3/b20-14-;
InChIKeyLRQSICVIPBHRTN-VSOKSMTPSA-N
XLogP5.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.68
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide?
The IUPAC name of ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide (CID 145460249) is ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide.
What is the SMILES notation for ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide?
The canonical SMILES for ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide is CC.CC/C=C(/NC(C=O)(CCCC)CCCC)N(C)CCCCCC(=O)NC.
What is the InChIKey of ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide?
The InChIKey is LRQSICVIPBHRTN-VSOKSMTPSA-N. The full InChI is InChI=1S/C22H43N3O2.C2H6/c1-6-9-16-22(19-26,17-10-7-2)24-20(14-8-3)25(5)18-13-11-12-15-21(27)23-4;1-2/h14,19,24H,6-13,15-18H2,1-5H3,(H,23,27);1-2H3/b20-14-;.
What are the key properties of ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide?
ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide has a molecular weight of 411.68 g/mol, XLogP of 5.41, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[[(Z)-1-(5-formylnonan-5-ylamino)but-1-enyl]-methylamino]-N-methylhexanamide is sourced from PubChem (CID 145460249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).