(3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten

C15H21N2W- — CID 59957617

IUPAC(3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten
SMILESC=C(Nc1c[c-]c(C)cc1C)/C(C)=C(/C)NC.[W]
InChIInChI=1S/C15H21N2.W/c1-10-7-8-15(11(2)9-10)17-14(5)12(3)13(4)16-6;/h8-9,16-17H,5H2,1-4,6H3;/q-1;/b13-12-;
InChIKeyHCGKDHIEEFMLLL-USGGBSEESA-N
MW413.19 g/mol
LogP3.54
Rot. Bonds4

About (3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten

(3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten (PubChem CID 59957617) has the molecular formula C15H21N2W- and a molecular weight of 413.19 g/mol. Its IUPAC name is (3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten.

Molecular Properties

Compound Name(3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten
PubChem CID59957617
Molecular FormulaC15H21N2W-
Molecular Weight413.19 g/mol
Exact Mass413.12
IUPAC Name(3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten
SMILESC=C(Nc1c[c-]c(C)cc1C)/C(C)=C(/C)NC.[W]
InChIInChI=1S/C15H21N2.W/c1-10-7-8-15(11(2)9-10)17-14(5)12(3)13(4)16-6;/h8-9,16-17H,5H2,1-4,6H3;/q-1;/b13-12-;
InChIKeyHCGKDHIEEFMLLL-USGGBSEESA-N
XLogP3.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 53.54
H-Bond Donors ≤ 52
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 (3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten?
The IUPAC name of (3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten (CID 59957617) is (3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten.
What is the SMILES notation for (3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten?
The canonical SMILES for (3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten is C=C(Nc1c[c-]c(C)cc1C)/C(C)=C(/C)NC.[W].
What is the InChIKey of (3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten?
The InChIKey is HCGKDHIEEFMLLL-USGGBSEESA-N. The full InChI is InChI=1S/C15H21N2.W/c1-10-7-8-15(11(2)9-10)17-14(5)12(3)13(4)16-6;/h8-9,16-17H,5H2,1-4,6H3;/q-1;/b13-12-;.
What are the key properties of (3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten?
(3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten has a molecular weight of 413.19 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-N-(2,4-dimethylbenzene-5-id-1-yl)-4-N,3-dimethylpenta-1,3-diene-2,4-diamine;tungsten is sourced from PubChem (CID 59957617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).