N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine

C35H37N3O5 — CID 52946680

IUPACN-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
SMILESCOc1ccc(C2NC(c3ccc(OC)cc3)C3C(=NO)C2C(c2ccc(OC)cc2)NC3c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H37N3O5/c1-40-25-13-5-21(6-14-25)31-29-32(22-7-15-26(41-2)16-8-22)37-34(24-11-19-28(43-4)20-12-24)30(35(29)38-39)33(36-31)23-9-17-27(42-3)18-10-23/h5-20,29-34,36-37,39H,1-4H3
InChIKeyMWWRGAJROBEGGV-UHFFFAOYSA-N
MW579.70 g/mol
LogP6.26
Rot. Bonds8

About N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine

N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine (PubChem CID 52946680) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
PubChem CID52946680
Molecular FormulaC35H37N3O5
Molecular Weight579.70 g/mol
Exact Mass579.27
IUPAC NameN-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
SMILESCOc1ccc(C2NC(c3ccc(OC)cc3)C3C(=NO)C2C(c2ccc(OC)cc2)NC3c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H37N3O5/c1-40-25-13-5-21(6-14-25)31-29-32(22-7-15-26(41-2)16-8-22)37-34(24-11-19-28(43-4)20-12-24)30(35(29)38-39)33(36-31)23-9-17-27(42-3)18-10-23/h5-20,29-34,36-37,39H,1-4H3
InChIKeyMWWRGAJROBEGGV-UHFFFAOYSA-N
XLogP6.26
TPSA93.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine?
The IUPAC name of N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine (CID 52946680) is N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine.
What is the SMILES notation for N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine?
The canonical SMILES for N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine is COc1ccc(C2NC(c3ccc(OC)cc3)C3C(=NO)C2C(c2ccc(OC)cc2)NC3c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine?
The InChIKey is MWWRGAJROBEGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-40-25-13-5-21(6-14-25)31-29-32(22-7-15-26(41-2)16-8-22)37-34(24-11-19-28(43-4)20-12-24)30(35(29)38-39)33(36-31)23-9-17-27(42-3)18-10-23/h5-20,29-34,36-37,39H,1-4H3.
What are the key properties of N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine?
N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine has a molecular weight of 579.70 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4,6,8-tetrakis(4-methoxyphenyl)-3,7-diazabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine is sourced from PubChem (CID 52946680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).