CID 134869268

C25H35NZr — CID 134869268

IUPAC—
SMILESCC/[C-]=C1\CN(CCCC)CC\C1=[C-]/CC.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C15H25N.2C5H5.Zr/c1-4-7-11-16-12-10-14(8-5-2)15(13-16)9-6-3;2*1-2-4-5-3-1;/h4-7,10-13H2,1-3H3;2*1-5H;/q-2;;;+2
InChIKeyXVQOABUAYMKWJN-UHFFFAOYSA-N
MW440.79 g/mol
LogP5.81
Rot. Bonds5

About CID 134869268

CID 134869268 (PubChem CID 134869268) has the molecular formula C25H35NZr and a molecular weight of 440.79 g/mol.

Molecular Properties

Compound NameCID 134869268
PubChem CID134869268
Molecular FormulaC25H35NZr
Molecular Weight440.79 g/mol
Exact Mass439.18
IUPAC Name—
SMILESCC/[C-]=C1\CN(CCCC)CC\C1=[C-]/CC.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C15H25N.2C5H5.Zr/c1-4-7-11-16-12-10-14(8-5-2)15(13-16)9-6-3;2*1-2-4-5-3-1;/h4-7,10-13H2,1-3H3;2*1-5H;/q-2;;;+2
InChIKeyXVQOABUAYMKWJN-UHFFFAOYSA-N
XLogP5.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.79
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butylpyrrolidin-3-one
CID 23052762
N-(1-butylpyrrolidin-3-ylidene)hydroxylamine
CID 131858556
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
butane;1-butylpiperidin-4-one
CID 177152756
2-butyl-3,4-dihydro-1H-isoquinoline;1-methylsulfonyl-4-propan-2-ylbenzene
CID 143182411
N-(1-butylpiperidin-4-ylidene)hydroxylamine
CID 18002055
4-butyl-1-methylpiperazin-2-one
CID 117005150
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
7-butyl-2-thiophen-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930423
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
1-butylazetidine;ethane
CID 143628082

Frequently Asked Questions

What is the IUPAC name of CID 134869268?
The IUPAC name of CID 134869268 (CID 134869268) is not available.
What is the SMILES notation for CID 134869268?
The canonical SMILES for CID 134869268 is CC/[C-]=C1\CN(CCCC)CC\C1=[C-]/CC.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2].
What is the InChIKey of CID 134869268?
The InChIKey is XVQOABUAYMKWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N.2C5H5.Zr/c1-4-7-11-16-12-10-14(8-5-2)15(13-16)9-6-3;2*1-2-4-5-3-1;/h4-7,10-13H2,1-3H3;2*1-5H;/q-2;;;+2.
What are the key properties of CID 134869268?
CID 134869268 has a molecular weight of 440.79 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134869268 is sourced from PubChem (CID 134869268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).