2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine

C34H40N4O6 — CID 69353809

IUPAC2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine
SMILESCOc1cc(-c2ccc(N(c3ccc(-c4cc(OC)c(OC)c(OC)c4)nc3)C3CCCCC3N)cn2)cc(OC)c1OC
InChIInChI=1S/C34H40N4O6/c1-39-29-15-21(16-30(40-2)33(29)43-5)26-13-11-23(19-36-26)38(28-10-8-7-9-25(28)35)24-12-14-27(37-20-24)22-17-31(41-3)34(44-6)32(18-22)42-4/h11-20,25,28H,7-10,35H2,1-6H3
InChIKeyHTUOOLKUQDMDTD-UHFFFAOYSA-N
MW600.72 g/mol
LogP6.27
Rot. Bonds11

About 2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine

2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine (PubChem CID 69353809) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine
PubChem CID69353809
Molecular FormulaC34H40N4O6
Molecular Weight600.72 g/mol
Exact Mass600.29
IUPAC Name2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine
SMILESCOc1cc(-c2ccc(N(c3ccc(-c4cc(OC)c(OC)c(OC)c4)nc3)C3CCCCC3N)cn2)cc(OC)c1OC
InChIInChI=1S/C34H40N4O6/c1-39-29-15-21(16-30(40-2)33(29)43-5)26-13-11-23(19-36-26)38(28-10-8-7-9-25(28)35)24-12-14-27(37-20-24)22-17-31(41-3)34(44-6)32(18-22)42-4/h11-20,25,28H,7-10,35H2,1-6H3
InChIKeyHTUOOLKUQDMDTD-UHFFFAOYSA-N
XLogP6.27
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine?
The IUPAC name of 2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine (CID 69353809) is 2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine.
What is the SMILES notation for 2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine?
The canonical SMILES for 2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine is COc1cc(-c2ccc(N(c3ccc(-c4cc(OC)c(OC)c(OC)c4)nc3)C3CCCCC3N)cn2)cc(OC)c1OC.
What is the InChIKey of 2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine?
The InChIKey is HTUOOLKUQDMDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-39-29-15-21(16-30(40-2)33(29)43-5)26-13-11-23(19-36-26)38(28-10-8-7-9-25(28)35)24-12-14-27(37-20-24)22-17-31(41-3)34(44-6)32(18-22)42-4/h11-20,25,28H,7-10,35H2,1-6H3.
What are the key properties of 2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine?
2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine has a molecular weight of 600.72 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 69353809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).