(NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine

C22H26INO — CID 59807026

IUPAC(NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine
SMILESCc1cc2c(cc1/C(=N/O)c1ccc(I)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26INO/c1-14-12-18-19(22(4,5)11-10-21(18,2)3)13-17(14)20(24-25)15-6-8-16(23)9-7-15/h6-9,12-13,25H,10-11H2,1-5H3/b24-20+
InChIKeyDFKFZRQBEXIDJJ-HIXSDJFHSA-N
MW447.36 g/mol
LogP6.18
Rot. Bonds2

About (NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine

(NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine (PubChem CID 59807026) has the molecular formula C22H26INO and a molecular weight of 447.36 g/mol. Its IUPAC name is (NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine
PubChem CID59807026
Molecular FormulaC22H26INO
Molecular Weight447.36 g/mol
Exact Mass447.11
IUPAC Name(NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine
SMILESCc1cc2c(cc1/C(=N/O)c1ccc(I)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H26INO/c1-14-12-18-19(22(4,5)11-10-21(18,2)3)13-17(14)20(24-25)15-6-8-16(23)9-7-15/h6-9,12-13,25H,10-11H2,1-5H3/b24-20+
InChIKeyDFKFZRQBEXIDJJ-HIXSDJFHSA-N
XLogP6.18
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine (CID 59807026) is (NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine is Cc1cc2c(cc1/C(=N/O)c1ccc(I)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of (NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine?
The InChIKey is DFKFZRQBEXIDJJ-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H26INO/c1-14-12-18-19(22(4,5)11-10-21(18,2)3)13-17(14)20(24-25)15-6-8-16(23)9-7-15/h6-9,12-13,25H,10-11H2,1-5H3/b24-20+.
What are the key properties of (NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine?
(NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine has a molecular weight of 447.36 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4-iodophenyl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 59807026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).