carbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+)

C29H38N4O3U — CID 166105538

IUPACcarbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+)
SMILESCCCC1=C/C(Cc2c(-c3ccc(C4CC(C[C-]=O)CCO4)c(C)n3)nnn2C)CCC(=O)/C=C\1.[CH3-].[U+2]
InChIInChI=1S/C28H35N4O3.CH3.U/c1-4-5-20-6-8-23(34)9-7-22(16-20)17-26-28(30-31-32(26)3)25-11-10-24(19(2)29-25)27-18-21(12-14-33)13-15-35-27;;/h6,8,10-11,16,21-22,27H,4-5,7,9,12-13,15,17-18H2,1-3H3;1H3;/q2*-1;+2/b8-6-,20-16-;;
InChIKeyRMMKEGGAJZURGF-IUZGQSPYSA-N
MW728.68 g/mol
LogP5.41
Rot. Bonds8

About carbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+)

carbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+) (PubChem CID 166105538) has the molecular formula C29H38N4O3U and a molecular weight of 728.68 g/mol. Its IUPAC name is carbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+).

Molecular Properties

Compound Namecarbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+)
PubChem CID166105538
Molecular FormulaC29H38N4O3U
Molecular Weight728.68 g/mol
Exact Mass728.35
IUPAC Namecarbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+)
SMILESCCCC1=C/C(Cc2c(-c3ccc(C4CC(C[C-]=O)CCO4)c(C)n3)nnn2C)CCC(=O)/C=C\1.[CH3-].[U+2]
InChIInChI=1S/C28H35N4O3.CH3.U/c1-4-5-20-6-8-23(34)9-7-22(16-20)17-26-28(30-31-32(26)3)25-11-10-24(19(2)29-25)27-18-21(12-14-33)13-15-35-27;;/h6,8,10-11,16,21-22,27H,4-5,7,9,12-13,15,17-18H2,1-3H3;1H3;/q2*-1;+2/b8-6-,20-16-;;
InChIKeyRMMKEGGAJZURGF-IUZGQSPYSA-N
XLogP5.41
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.68
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+)?
The IUPAC name of carbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+) (CID 166105538) is carbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+).
What is the SMILES notation for carbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+)?
The canonical SMILES for carbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+) is CCCC1=C/C(Cc2c(-c3ccc(C4CC(C[C-]=O)CCO4)c(C)n3)nnn2C)CCC(=O)/C=C\1.[CH3-].[U+2].
What is the InChIKey of carbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+)?
The InChIKey is RMMKEGGAJZURGF-IUZGQSPYSA-N. The full InChI is InChI=1S/C28H35N4O3.CH3.U/c1-4-5-20-6-8-23(34)9-7-22(16-20)17-26-28(30-31-32(26)3)25-11-10-24(19(2)29-25)27-18-21(12-14-33)13-15-35-27;;/h6,8,10-11,16,21-22,27H,4-5,7,9,12-13,15,17-18H2,1-3H3;1H3;/q2*-1;+2/b8-6-,20-16-;;.
What are the key properties of carbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+)?
carbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+) has a molecular weight of 728.68 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(2Z,4Z)-6-[[3-methyl-5-[6-methyl-5-[4-(2-oxoethyl)oxan-2-yl]-2-pyridinyl]triazol-4-yl]methyl]-4-propylcycloocta-2,4-dien-1-one;uranium(2+) is sourced from PubChem (CID 166105538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).