4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid

C30H40N2O4S — CID 90047883

IUPAC4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid
SMILESC=c1cc2c(cc1/C(C)=C\C(C)(C)C)=Nc1cc3c(cc1O2)N(CCCCS(=O)(=O)O)C(C)(C)CC3C
InChIInChI=1S/C30H40N2O4S/c1-19-13-27-24(14-22(19)20(2)17-29(4,5)6)31-25-15-23-21(3)18-30(7,8)32(26(23)16-28(25)36-27)11-9-10-12-37(33,34)35/h13-17,21H,1,9-12,18H2,2-8H3,(H,33,34,35)/b20-17-
InChIKeyUKRBGLZTLVMJIB-JZJYNLBNSA-N
MW524.73 g/mol
LogP6.36
Rot. Bonds6

About 4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid

4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid (PubChem CID 90047883) has the molecular formula C30H40N2O4S and a molecular weight of 524.73 g/mol. Its IUPAC name is 4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid
PubChem CID90047883
Molecular FormulaC30H40N2O4S
Molecular Weight524.73 g/mol
Exact Mass524.27
IUPAC Name4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid
SMILESC=c1cc2c(cc1/C(C)=C\C(C)(C)C)=Nc1cc3c(cc1O2)N(CCCCS(=O)(=O)O)C(C)(C)CC3C
InChIInChI=1S/C30H40N2O4S/c1-19-13-27-24(14-22(19)20(2)17-29(4,5)6)31-25-15-23-21(3)18-30(7,8)32(26(23)16-28(25)36-27)11-9-10-12-37(33,34)35/h13-17,21H,1,9-12,18H2,2-8H3,(H,33,34,35)/b20-17-
InChIKeyUKRBGLZTLVMJIB-JZJYNLBNSA-N
XLogP6.36
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid (CID 90047883) is 4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid is C=c1cc2c(cc1/C(C)=C\C(C)(C)C)=Nc1cc3c(cc1O2)N(CCCCS(=O)(=O)O)C(C)(C)CC3C.
What is the InChIKey of 4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid?
The InChIKey is UKRBGLZTLVMJIB-JZJYNLBNSA-N. The full InChI is InChI=1S/C30H40N2O4S/c1-19-13-27-24(14-22(19)20(2)17-29(4,5)6)31-25-15-23-21(3)18-30(7,8)32(26(23)16-28(25)36-27)11-9-10-12-37(33,34)35/h13-17,21H,1,9-12,18H2,2-8H3,(H,33,34,35)/b20-17-.
What are the key properties of 4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid?
4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid has a molecular weight of 524.73 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(Z)-4,4-dimethylpent-2-en-2-yl]-2,2,4-trimethyl-9-methylidene-3,4-dihydropyrido[3,2-b]phenoxazin-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 90047883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).