diiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine

C23H44I2N2V — CID 162105692

IUPACdiiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine
SMILESC.C.C.CC.CC.CCCc1ccc(Nc2ccc(NC)cc2)cc1.I[V]I
InChIInChI=1S/C16H20N2.2C2H6.3CH4.2HI.V/c1-3-4-13-5-7-15(8-6-13)18-16-11-9-14(17-2)10-12-16;2*1-2;;;;;;/h5-12,17-18H,3-4H2,1-2H3;2*1-2H3;3*1H4;2*1H;/q;;;;;;;;+2/p-2
InChIKeyZFMAIPANWJJAIN-UHFFFAOYSA-L
MW653.37 g/mol
LogP10.15
Rot. Bonds5

About diiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine

diiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine (PubChem CID 162105692) has the molecular formula C23H44I2N2V and a molecular weight of 653.37 g/mol. Its IUPAC name is diiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Namediiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine
PubChem CID162105692
Molecular FormulaC23H44I2N2V
Molecular Weight653.37 g/mol
Exact Mass653.10
IUPAC Namediiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine
SMILESC.C.C.CC.CC.CCCc1ccc(Nc2ccc(NC)cc2)cc1.I[V]I
InChIInChI=1S/C16H20N2.2C2H6.3CH4.2HI.V/c1-3-4-13-5-7-15(8-6-13)18-16-11-9-14(17-2)10-12-16;2*1-2;;;;;;/h5-12,17-18H,3-4H2,1-2H3;2*1-2H3;3*1H4;2*1H;/q;;;;;;;;+2/p-2
InChIKeyZFMAIPANWJJAIN-UHFFFAOYSA-L
XLogP10.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.37
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[(4-propylphenyl)methyl]aniline
CID 116926083
4-N-(4-ethylphenyl)-1-N-methylbenzene-1,4-diamine
CID 117027222
ethane;4-ethyl-N-methylaniline;methane
CID 142034195
[4-(methylamino)phenyl]-(4-propylphenyl)methanone
CID 116917420
N-methyl-4-nonadecylaniline
CID 175903606
4-hexadecyl-N-methylaniline
CID 22361119
N-methyl-4-[[4-(methylamino)phenyl]methyl]aniline
CID 15735
1-propyl-4-[(4-propylphenyl)methyl]benzene
CID 4064340
ethane;N-methyl-1-(4-propylphenyl)methanamine
CID 176699852
ethane;N-methyl-2-(4-propylphenyl)ethanamine
CID 143565028
4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
methane;1-N-methyl-4-N-[4-[4-(4-methylanilino)anilino]phenyl]benzene-1,4-diamine
CID 143782226

Frequently Asked Questions

What is the IUPAC name of diiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine?
The IUPAC name of diiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine (CID 162105692) is diiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine.
What is the SMILES notation for diiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine?
The canonical SMILES for diiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine is C.C.C.CC.CC.CCCc1ccc(Nc2ccc(NC)cc2)cc1.I[V]I.
What is the InChIKey of diiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine?
The InChIKey is ZFMAIPANWJJAIN-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H20N2.2C2H6.3CH4.2HI.V/c1-3-4-13-5-7-15(8-6-13)18-16-11-9-14(17-2)10-12-16;2*1-2;;;;;;/h5-12,17-18H,3-4H2,1-2H3;2*1-2H3;3*1H4;2*1H;/q;;;;;;;;+2/p-2.
What are the key properties of diiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine?
diiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine has a molecular weight of 653.37 g/mol, XLogP of 10.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diiodovanadium;ethane;methane;1-N-methyl-4-N-(4-propylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 162105692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).