(E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine

C37H38N3OP — CID 177446765

IUPAC(E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine
SMILESCc1cccc(C)c1/C=N/[P+]1([O-])N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12
InChIInChI=1S/C37H38N3OP/c1-27-12-9-13-28(2)35(27)24-38-42(41)39(25-31-18-10-16-29-14-3-5-20-33(29)31)36-22-7-8-23-37(36)40(42)26-32-19-11-17-30-15-4-6-21-34(30)32/h3-6,9-21,24,36-37H,7-8,22-23,25-26H2,1-2H3/b38-24+/t36-,37-/m1/s1
InChIKeyIPYOIIYCWQQBDD-AWBRHZSPSA-N
MW571.71 g/mol
LogP8.40
Rot. Bonds6

About (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine

(E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine (PubChem CID 177446765) has the molecular formula C37H38N3OP and a molecular weight of 571.71 g/mol. Its IUPAC name is (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine
PubChem CID177446765
Molecular FormulaC37H38N3OP
Molecular Weight571.71 g/mol
Exact Mass571.28
IUPAC Name(E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine
SMILESCc1cccc(C)c1/C=N/[P+]1([O-])N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12
InChIInChI=1S/C37H38N3OP/c1-27-12-9-13-28(2)35(27)24-38-42(41)39(25-31-18-10-16-29-14-3-5-20-33(29)31)36-22-7-8-23-37(36)40(42)26-32-19-11-17-30-15-4-6-21-34(30)32/h3-6,9-21,24,36-37H,7-8,22-23,25-26H2,1-2H3/b38-24+/t36-,37-/m1/s1
InChIKeyIPYOIIYCWQQBDD-AWBRHZSPSA-N
XLogP8.40
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine with MolForge

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Related Compounds

(E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine
CID 25241768
1-(2,6-dimethylphenyl)-N-naphthalen-1-ylmethanimine
CID 71530075
(3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-naphthalen-1-ylpropan-1-one
CID 102394779
2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide
CID 123254446
(3R)-3-[[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]amino]-1-(4-bromophenyl)-3-(2-methoxyphenyl)propan-1-one
CID 102394782
1-[[2-(cyclohexylmethyl)-3-methylphenyl]methyl]naphthalene
CID 173186936
1-[1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]propan-2-ol
CID 115758703
bis(naphthalen-1-ylmethyl)azanium
CID 4663788
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
3-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 23396966
cyclopentanesulfonamide;1-methylnaphthalene
CID 22999254
1-(naphthalen-1-ylmethyl)-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73370442

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine?
The IUPAC name of (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine (CID 177446765) is (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine.
What is the SMILES notation for (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine?
The canonical SMILES for (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine is Cc1cccc(C)c1/C=N/[P+]1([O-])N(Cc2cccc3ccccc23)[C@@H]2CCCC[C@H]2N1Cc1cccc2ccccc12.
What is the InChIKey of (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine?
The InChIKey is IPYOIIYCWQQBDD-AWBRHZSPSA-N. The full InChI is InChI=1S/C37H38N3OP/c1-27-12-9-13-28(2)35(27)24-38-42(41)39(25-31-18-10-16-29-14-3-5-20-33(29)31)36-22-7-8-23-37(36)40(42)26-32-19-11-17-30-15-4-6-21-34(30)32/h3-6,9-21,24,36-37H,7-8,22-23,25-26H2,1-2H3/b38-24+/t36-,37-/m1/s1.
What are the key properties of (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine?
(E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine has a molecular weight of 571.71 g/mol, XLogP of 8.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-yl]-1-(2,6-dimethylphenyl)methanimine is sourced from PubChem (CID 177446765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).