N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol

C23H42F2N4O — CID 143722044

IUPACN-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol
SMILESC=C(NCN(F)F)/C(C)=N/C(CN(CCC)CCC)=C(C)/C=C\C=C/C.CCCO
InChIInChI=1S/C20H34F2N4.C3H8O/c1-7-10-11-12-17(4)20(15-25(13-8-2)14-9-3)24-19(6)18(5)23-16-26(21)22;1-2-3-4/h7,10-12,23H,5,8-9,13-16H2,1-4,6H3;4H,2-3H2,1H3/b10-7-,12-11-,20-17+,24-19+;
InChIKeyCTDJNDKTMBVXJA-CDNYOZOUSA-N
MW428.61 g/mol
LogP5.50
Rot. Bonds14

About N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol

N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol (PubChem CID 143722044) has the molecular formula C23H42F2N4O and a molecular weight of 428.61 g/mol. Its IUPAC name is N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol.

Molecular Properties

Compound NameN-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol
PubChem CID143722044
Molecular FormulaC23H42F2N4O
Molecular Weight428.61 g/mol
Exact Mass428.33
IUPAC NameN-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol
SMILESC=C(NCN(F)F)/C(C)=N/C(CN(CCC)CCC)=C(C)/C=C\C=C/C.CCCO
InChIInChI=1S/C20H34F2N4.C3H8O/c1-7-10-11-12-17(4)20(15-25(13-8-2)14-9-3)24-19(6)18(5)23-16-26(21)22;1-2-3-4/h7,10-12,23H,5,8-9,13-16H2,1-4,6H3;4H,2-3H2,1H3/b10-7-,12-11-,20-17+,24-19+;
InChIKeyCTDJNDKTMBVXJA-CDNYOZOUSA-N
XLogP5.50
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine
CID 143722045

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol?
The IUPAC name of N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol (CID 143722044) is N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol.
What is the SMILES notation for N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol?
The canonical SMILES for N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol is C=C(NCN(F)F)/C(C)=N/C(CN(CCC)CCC)=C(C)/C=C\C=C/C.CCCO.
What is the InChIKey of N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol?
The InChIKey is CTDJNDKTMBVXJA-CDNYOZOUSA-N. The full InChI is InChI=1S/C20H34F2N4.C3H8O/c1-7-10-11-12-17(4)20(15-25(13-8-2)14-9-3)24-19(6)18(5)23-16-26(21)22;1-2-3-4/h7,10-12,23H,5,8-9,13-16H2,1-4,6H3;4H,2-3H2,1H3/b10-7-,12-11-,20-17+,24-19+;.
What are the key properties of N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol?
N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol has a molecular weight of 428.61 g/mol, XLogP of 5.50, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine;propan-1-ol is sourced from PubChem (CID 143722044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).