carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron

C26H34FeN3- — CID 169018191

IUPACcarbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron
SMILESCC1=C(/N=C(\C)c2cccc(/C(C)=N/C3=C(C)C=CC[C@@H]3C)n2)[C@H](C)CC=C1.[CH3-].[Fe]
InChIInChI=1S/C25H31N3.CH3.Fe/c1-16-10-7-11-17(2)24(16)26-20(5)22-14-9-15-23(28-22)21(6)27-25-18(3)12-8-13-19(25)4;;/h7-10,12,14-15,17,19H,11,13H2,1-6H3;1H3;/q;-1;/b26-20+,27-21+;;/t17-,19+;;
InChIKeyHUXUUXALKLBUGP-ZJDXJODASA-N
MW444.42 g/mol
LogP6.89
Rot. Bonds4

About carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron

carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron (PubChem CID 169018191) has the molecular formula C26H34FeN3- and a molecular weight of 444.42 g/mol. Its IUPAC name is carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron.

Molecular Properties

Compound Namecarbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron
PubChem CID169018191
Molecular FormulaC26H34FeN3-
Molecular Weight444.42 g/mol
Exact Mass444.21
IUPAC Namecarbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron
SMILESCC1=C(/N=C(\C)c2cccc(/C(C)=N/C3=C(C)C=CC[C@@H]3C)n2)[C@H](C)CC=C1.[CH3-].[Fe]
InChIInChI=1S/C25H31N3.CH3.Fe/c1-16-10-7-11-17(2)24(16)26-20(5)22-14-9-15-23(28-22)21(6)27-25-18(3)12-8-13-19(25)4;;/h7-10,12,14-15,17,19H,11,13H2,1-6H3;1H3;/q;-1;/b26-20+,27-21+;;/t17-,19+;;
InChIKeyHUXUUXALKLBUGP-ZJDXJODASA-N
XLogP6.89
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron?
The IUPAC name of carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron (CID 169018191) is carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron.
What is the SMILES notation for carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron?
The canonical SMILES for carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron is CC1=C(/N=C(\C)c2cccc(/C(C)=N/C3=C(C)C=CC[C@@H]3C)n2)[C@H](C)CC=C1.[CH3-].[Fe].
What is the InChIKey of carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron?
The InChIKey is HUXUUXALKLBUGP-ZJDXJODASA-N. The full InChI is InChI=1S/C25H31N3.CH3.Fe/c1-16-10-7-11-17(2)24(16)26-20(5)22-14-9-15-23(28-22)21(6)27-25-18(3)12-8-13-19(25)4;;/h7-10,12,14-15,17,19H,11,13H2,1-6H3;1H3;/q;-1;/b26-20+,27-21+;;/t17-,19+;;.
What are the key properties of carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron?
carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron has a molecular weight of 444.42 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron is sourced from PubChem (CID 169018191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).