N,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide

C25H30N2O3S — CID 159465927

IUPACN,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide
SMILESCc1ccc2c(c1)C(C)(C)C1(C=CC=Cc3ccc(N(C)C)cc3)OCCN21.O=S=O
InChIInChI=1S/C25H30N2O.O2S/c1-19-9-14-23-22(18-19)24(2,3)25(27(23)16-17-28-25)15-7-6-8-20-10-12-21(13-11-20)26(4)5;1-3-2/h6-15,18H,16-17H2,1-5H3;
InChIKeyLVEGUGPTGXUKLC-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.48
Rot. Bonds4

About N,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide

N,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide (PubChem CID 159465927) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide
PubChem CID159465927
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC NameN,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide
SMILESCc1ccc2c(c1)C(C)(C)C1(C=CC=Cc3ccc(N(C)C)cc3)OCCN21.O=S=O
InChIInChI=1S/C25H30N2O.O2S/c1-19-9-14-23-22(18-19)24(2,3)25(27(23)16-17-28-25)15-7-6-8-20-10-12-21(13-11-20)26(4)5;1-3-2/h6-15,18H,16-17H2,1-5H3;
InChIKeyLVEGUGPTGXUKLC-UHFFFAOYSA-N
XLogP4.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide?
The IUPAC name of N,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide (CID 159465927) is N,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide.
What is the SMILES notation for N,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide?
The canonical SMILES for N,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide is Cc1ccc2c(c1)C(C)(C)C1(C=CC=Cc3ccc(N(C)C)cc3)OCCN21.O=S=O.
What is the InChIKey of N,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide?
The InChIKey is LVEGUGPTGXUKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O.O2S/c1-19-9-14-23-22(18-19)24(2,3)25(27(23)16-17-28-25)15-7-6-8-20-10-12-21(13-11-20)26(4)5;1-3-2/h6-15,18H,16-17H2,1-5H3;.
What are the key properties of N,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide?
N,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide has a molecular weight of 438.59 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-(4,4,6-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)buta-1,3-dienyl]aniline;sulfur dioxide is sourced from PubChem (CID 159465927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).