N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide

C35H41NO4S — CID 88955516

IUPACN-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide
SMILESCc1ccc(C(C)C)cc2c(/C=[N+](\[O-])C(C)(C)C)cc(/C=C/c3cc(S(=O)(=O)O)c4cc(C(C)C)ccc(C)c3-4)c1-2
InChIInChI=1S/C35H41NO4S/c1-21(2)25-12-10-23(5)33-27(16-29(30(33)17-25)20-36(37)35(7,8)9)14-15-28-19-32(41(38,39)40)31-18-26(22(3)4)13-11-24(6)34(28)31/h10-22H,1-9H3,(H,38,39,40)/b15-14+,36-20-
InChIKeyALKDEFKMQOVGMK-MKHHQZPSSA-N
MW571.78 g/mol
LogP8.90
Rot. Bonds6

About N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide

N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide (PubChem CID 88955516) has the molecular formula C35H41NO4S and a molecular weight of 571.78 g/mol. Its IUPAC name is N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide
PubChem CID88955516
Molecular FormulaC35H41NO4S
Molecular Weight571.78 g/mol
Exact Mass571.28
IUPAC NameN-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide
SMILESCc1ccc(C(C)C)cc2c(/C=[N+](\[O-])C(C)(C)C)cc(/C=C/c3cc(S(=O)(=O)O)c4cc(C(C)C)ccc(C)c3-4)c1-2
InChIInChI=1S/C35H41NO4S/c1-21(2)25-12-10-23(5)33-27(16-29(30(33)17-25)20-36(37)35(7,8)9)14-15-28-19-32(41(38,39)40)31-18-26(22(3)4)13-11-24(6)34(28)31/h10-22H,1-9H3,(H,38,39,40)/b15-14+,36-20-
InChIKeyALKDEFKMQOVGMK-MKHHQZPSSA-N
XLogP8.90
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.78
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-1-[3-[(E)-2-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-methyl-5-propan-2-ylazulen-1-yl]ethenyl]-4-methyl-7-propan-2-ylazulen-1-yl]methanimine oxide
CID 88955515
CID 57369857
CID 57369857
3-[(E)-2-[4-[(E)-2-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)ethenyl]phenyl]ethenyl]-1,4-dimethyl-7-propan-2-ylazulene
CID 132556497
disodium;4-[[tert-butyl(oxido)azaniumylidene]methyl]-3-sulfobenzenesulfonate
CID 75572720
(2E,4E)-5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal
CID 23257836
5-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-3-methylpenta-2,4-dienal
CID 74036488
3-(3-amino-3-methylbut-1-enyl)-8-methyl-5-propan-2-ylazulene-1-carbonitrile
CID 57276396
N-tert-butyl-1-(2,5-disulfo-3-pyridinyl)methanimine oxide
CID 86597049
N-tert-butyl-1-[3-[(Z)-[tert-butyl(oxido)azaniumylidene]methyl]-2-hydroxy-5-methylphenyl]methanimine oxide
CID 135422936
sodium;3-ethyl-4-methoxy-7-propan-2-ylazulene-1-sulfonic acid;hydride
CID 173410204
N-tert-butyl-1-(6,8-disulfo-2,3-dihydro-1,4-benzodioxin-5-yl)methanimine oxide
CID 87854006
N-tert-butyl-1-(2,6-disulfo-3-pyridinyl)methanimine oxide
CID 86597045

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide (CID 88955516) is N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide is Cc1ccc(C(C)C)cc2c(/C=[N+](\[O-])C(C)(C)C)cc(/C=C/c3cc(S(=O)(=O)O)c4cc(C(C)C)ccc(C)c3-4)c1-2.
What is the InChIKey of N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide?
The InChIKey is ALKDEFKMQOVGMK-MKHHQZPSSA-N. The full InChI is InChI=1S/C35H41NO4S/c1-21(2)25-12-10-23(5)33-27(16-29(30(33)17-25)20-36(37)35(7,8)9)14-15-28-19-32(41(38,39)40)31-18-26(22(3)4)13-11-24(6)34(28)31/h10-22H,1-9H3,(H,38,39,40)/b15-14+,36-20-.
What are the key properties of N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide?
N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide has a molecular weight of 571.78 g/mol, XLogP of 8.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[4-methyl-3-[(E)-2-(8-methyl-5-propan-2-yl-3-sulfoazulen-1-yl)ethenyl]-7-propan-2-ylazulen-1-yl]methanimine oxide is sourced from PubChem (CID 88955516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).