bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid

C40H50N2O6S2 — CID 3041258

IUPACbis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid
SMILESCC(C)=C1CN(C)CCC1c1ccccc1.CC(C)=C1CN(C)CCC1c1ccccc1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/2C15H21N.C10H8O6S2/c2*1-12(2)15-11-16(3)10-9-14(15)13-7-5-4-6-8-13;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*4-8,14H,9-11H2,1-3H3;1-6H,(H,11,12,13)(H,14,15,16)
InChIKeyMMMVWMJMJMXJID-UHFFFAOYSA-N
MW718.98 g/mol
LogP8.22
Rot. Bonds4

About bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid

bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid (PubChem CID 3041258) has the molecular formula C40H50N2O6S2 and a molecular weight of 718.98 g/mol. Its IUPAC name is bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Namebis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid
PubChem CID3041258
Molecular FormulaC40H50N2O6S2
Molecular Weight718.98 g/mol
Exact Mass718.31
IUPAC Namebis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid
SMILESCC(C)=C1CN(C)CCC1c1ccccc1.CC(C)=C1CN(C)CCC1c1ccccc1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/2C15H21N.C10H8O6S2/c2*1-12(2)15-11-16(3)10-9-14(15)13-7-5-4-6-8-13;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*4-8,14H,9-11H2,1-3H3;1-6H,(H,11,12,13)(H,14,15,16)
InChIKeyMMMVWMJMJMXJID-UHFFFAOYSA-N
XLogP8.22
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.98
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid?
The IUPAC name of bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid (CID 3041258) is bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid.
What is the SMILES notation for bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid?
The canonical SMILES for bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid is CC(C)=C1CN(C)CCC1c1ccccc1.CC(C)=C1CN(C)CCC1c1ccccc1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid?
The InChIKey is MMMVWMJMJMXJID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21N.C10H8O6S2/c2*1-12(2)15-11-16(3)10-9-14(15)13-7-5-4-6-8-13;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*4-8,14H,9-11H2,1-3H3;1-6H,(H,11,12,13)(H,14,15,16).
What are the key properties of bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid?
bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid has a molecular weight of 718.98 g/mol, XLogP of 8.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-4-phenyl-3-propan-2-ylidenepiperidine);naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 3041258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).