1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine

C21H32N2 — CID 89476074

IUPAC1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine
SMILESCC1=CC(C)=C(N2CCN(C3=C(C)C=C(C)C[C@@H]3C)C2)[C@@H](C)C1
InChIInChI=1S/C21H32N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h9,11,17,19H,7-8,10,12-13H2,1-6H3/t17-,19-/m0/s1
InChIKeyRELALRHHVHUXJU-HKUYNNGSSA-N
MW312.50 g/mol
LogP5.08
Rot. Bonds2

About 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine

1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine (PubChem CID 89476074) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine.

Molecular Properties

Compound Name1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine
PubChem CID89476074
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine
SMILESCC1=CC(C)=C(N2CCN(C3=C(C)C=C(C)C[C@@H]3C)C2)[C@@H](C)C1
InChIInChI=1S/C21H32N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h9,11,17,19H,7-8,10,12-13H2,1-6H3/t17-,19-/m0/s1
InChIKeyRELALRHHVHUXJU-HKUYNNGSSA-N
XLogP5.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine?
The IUPAC name of 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine (CID 89476074) is 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine.
What is the SMILES notation for 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine?
The canonical SMILES for 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine is CC1=CC(C)=C(N2CCN(C3=C(C)C=C(C)C[C@@H]3C)C2)[C@@H](C)C1.
What is the InChIKey of 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine?
The InChIKey is RELALRHHVHUXJU-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H32N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h9,11,17,19H,7-8,10,12-13H2,1-6H3/t17-,19-/m0/s1.
What are the key properties of 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine?
1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine has a molecular weight of 312.50 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidine is sourced from PubChem (CID 89476074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).