ethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium

C22H32F3N2U- — CID 167492421

IUPACethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium
SMILESCC.CC/C=C\C=C(/C)C(c1[c-]cc(C(F)(F)F)cc1)N(C)C/C=C(\C)N.[U]
InChIInChI=1S/C20H26F3N2.C2H6.U/c1-5-6-7-8-15(2)19(25(4)14-13-16(3)24)17-9-11-18(12-10-17)20(21,22)23;1-2;/h6-9,11-13,19H,5,14,24H2,1-4H3;1-2H3;/q-1;;/b7-6-,15-8+,16-13+;;
InChIKeyAPEZKYQBTZJATM-DYCYVZTMSA-N
MW619.53 g/mol
LogP6.28
Rot. Bonds7

About ethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium

ethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium (PubChem CID 167492421) has the molecular formula C22H32F3N2U- and a molecular weight of 619.53 g/mol. Its IUPAC name is ethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium.

Molecular Properties

Compound Nameethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium
PubChem CID167492421
Molecular FormulaC22H32F3N2U-
Molecular Weight619.53 g/mol
Exact Mass619.30
IUPAC Nameethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium
SMILESCC.CC/C=C\C=C(/C)C(c1[c-]cc(C(F)(F)F)cc1)N(C)C/C=C(\C)N.[U]
InChIInChI=1S/C20H26F3N2.C2H6.U/c1-5-6-7-8-15(2)19(25(4)14-13-16(3)24)17-9-11-18(12-10-17)20(21,22)23;1-2;/h6-9,11-13,19H,5,14,24H2,1-4H3;1-2H3;/q-1;;/b7-6-,15-8+,16-13+;;
InChIKeyAPEZKYQBTZJATM-DYCYVZTMSA-N
XLogP6.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.53
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium?
The IUPAC name of ethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium (CID 167492421) is ethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium.
What is the SMILES notation for ethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium?
The canonical SMILES for ethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium is CC.CC/C=C\C=C(/C)C(c1[c-]cc(C(F)(F)F)cc1)N(C)C/C=C(\C)N.[U].
What is the InChIKey of ethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium?
The InChIKey is APEZKYQBTZJATM-DYCYVZTMSA-N. The full InChI is InChI=1S/C20H26F3N2.C2H6.U/c1-5-6-7-8-15(2)19(25(4)14-13-16(3)24)17-9-11-18(12-10-17)20(21,22)23;1-2;/h6-9,11-13,19H,5,14,24H2,1-4H3;1-2H3;/q-1;;/b7-6-,15-8+,16-13+;;.
What are the key properties of ethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium?
ethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium has a molecular weight of 619.53 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-1-N-methyl-1-N-[(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)benzene-6-id-1-yl]hepta-2,4-dienyl]but-2-ene-1,3-diamine;uranium is sourced from PubChem (CID 167492421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).