5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine

C15H18N4 — CID 123995809

IUPAC5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine
SMILES[H]/N=C(\C)CCCN1C(C)=CC(=C([N+]#[C-])[N+]#[C-])C=C1C
InChIInChI=1S/C15H18N4/c1-11(16)7-6-8-19-12(2)9-14(10-13(19)3)15(17-4)18-5/h9-10,16H,6-8H2,1-3H3/b16-11+
InChIKeyMORDYFJZTCJANZ-LFIBNONCSA-N
MW254.34 g/mol
LogP3.98
Rot. Bonds4

About 5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine

5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine (PubChem CID 123995809) has the molecular formula C15H18N4 and a molecular weight of 254.34 g/mol. Its IUPAC name is 5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine.

Molecular Properties

Compound Name5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine
PubChem CID123995809
Molecular FormulaC15H18N4
Molecular Weight254.34 g/mol
Exact Mass254.15
IUPAC Name5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine
SMILES[H]/N=C(\C)CCCN1C(C)=CC(=C([N+]#[C-])[N+]#[C-])C=C1C
InChIInChI=1S/C15H18N4/c1-11(16)7-6-8-19-12(2)9-14(10-13(19)3)15(17-4)18-5/h9-10,16H,6-8H2,1-3H3/b16-11+
InChIKeyMORDYFJZTCJANZ-LFIBNONCSA-N
XLogP3.98
TPSA35.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[1-Amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium
CID 137100730
6-[3-(Dimethylamino)propanimidoyl]-5-methylcyclohexa-1,5-dien-1-amine
CID 169986459
4-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide
CID 123445898

Frequently Asked Questions

What is the IUPAC name of 5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine?
The IUPAC name of 5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine (CID 123995809) is 5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine.
What is the SMILES notation for 5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine?
The canonical SMILES for 5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine is [H]/N=C(\C)CCCN1C(C)=CC(=C([N+]#[C-])[N+]#[C-])C=C1C.
What is the InChIKey of 5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine?
The InChIKey is MORDYFJZTCJANZ-LFIBNONCSA-N. The full InChI is InChI=1S/C15H18N4/c1-11(16)7-6-8-19-12(2)9-14(10-13(19)3)15(17-4)18-5/h9-10,16H,6-8H2,1-3H3/b16-11+.
What are the key properties of 5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine?
5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine has a molecular weight of 254.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]pentan-2-imine is sourced from PubChem (CID 123995809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).