1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine

C25H55N13+2 — CID 138982106

IUPAC1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine
SMILESCN(C)C(=NC1[CH+]C(N=C(N(C)C)N(C)C)C(N=C(N(C)C)N(C)C)[NH2+]C1N=C(N(C)C)N(C)C)N(C)C
InChIInChI=1S/C25H54N13/c1-31(2)22(32(3)4)26-18-17-19(27-23(33(5)6)34(7)8)21(30-25(37(13)14)38(15)16)28-20(18)29-24(35(9)10)36(11)12/h17-21,28H,1-16H3/q+1/p+1
InChIKeyQSOLUBTZIQGMAI-UHFFFAOYSA-O
MW537.81 g/mol
LogP-1.93
Rot. Bonds4

About 1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine

1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine (PubChem CID 138982106) has the molecular formula C25H55N13+2 and a molecular weight of 537.81 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine
PubChem CID138982106
Molecular FormulaC25H55N13+2
Molecular Weight537.81 g/mol
Exact Mass537.47
IUPAC Name1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine
SMILESCN(C)C(=NC1[CH+]C(N=C(N(C)C)N(C)C)C(N=C(N(C)C)N(C)C)[NH2+]C1N=C(N(C)C)N(C)C)N(C)C
InChIInChI=1S/C25H54N13/c1-31(2)22(32(3)4)26-18-17-19(27-23(33(5)6)34(7)8)21(30-25(37(13)14)38(15)16)28-20(18)29-24(35(9)10)36(11)12/h17-21,28H,1-16H3/q+1/p+1
InChIKeyQSOLUBTZIQGMAI-UHFFFAOYSA-O
XLogP-1.93
TPSA91.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.81
LogP ≤ 5-1.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine (CID 138982106) is 1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine is CN(C)C(=NC1[CH+]C(N=C(N(C)C)N(C)C)C(N=C(N(C)C)N(C)C)[NH2+]C1N=C(N(C)C)N(C)C)N(C)C.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine?
The InChIKey is QSOLUBTZIQGMAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H54N13/c1-31(2)22(32(3)4)26-18-17-19(27-23(33(5)6)34(7)8)21(30-25(37(13)14)38(15)16)28-20(18)29-24(35(9)10)36(11)12/h17-21,28H,1-16H3/q+1/p+1.
What are the key properties of 1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine?
1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine has a molecular weight of 537.81 g/mol, XLogP of -1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine is sourced from PubChem (CID 138982106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).