butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid

C65H74ClN5O13S3+2 — CID 90712705

IUPACbutane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCCC(=Cc1oc2ccc(Cl)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CS(=O)(=O)O.CCCC.CCNOS(=O)(=O)CCCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CCCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C34H39N3O8S2.C27H23ClN2O5S.C4H10/c1-3-35-45-47(41,42)22-10-8-20-37-32-24-27(26-11-5-4-6-12-26)14-18-33(32)44-34(37)25-29-15-13-28-23-30(43-2)16-17-31(28)36(29)19-7-9-21-46(38,39)40;1-3-18(13-26-29(2)22-16-21(28)10-12-24(22)34-26)14-27-30(17-36(31,32)33)23-15-20(9-11-25(23)35-27)19-7-5-4-6-8-19;1-3-4-2/h4-6,11-18,23-25,35H,3,7-10,19-22H2,1-2H3;4-16H,3,17H2,1-2H3;3-4H2,1-2H3/p+2
InChIKeyVDJVYRVTHZNQMZ-UHFFFAOYSA-P
MW1264.98 g/mol
LogP13.08
Rot. Bonds23

About butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid

butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 90712705) has the molecular formula C65H74ClN5O13S3+2 and a molecular weight of 1264.98 g/mol. Its IUPAC name is butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Namebutane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid
PubChem CID90712705
Molecular FormulaC65H74ClN5O13S3+2
Molecular Weight1264.98 g/mol
Exact Mass1263.41
IUPAC Namebutane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCCC(=Cc1oc2ccc(Cl)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CS(=O)(=O)O.CCCC.CCNOS(=O)(=O)CCCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CCCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C34H39N3O8S2.C27H23ClN2O5S.C4H10/c1-3-35-45-47(41,42)22-10-8-20-37-32-24-27(26-11-5-4-6-12-26)14-18-33(32)44-34(37)25-29-15-13-28-23-30(43-2)16-17-31(28)36(29)19-7-9-21-46(38,39)40;1-3-18(13-26-29(2)22-16-21(28)10-12-24(22)34-26)14-27-30(17-36(31,32)33)23-15-20(9-11-25(23)35-27)19-7-5-4-6-8-19;1-3-4-2/h4-6,11-18,23-25,35H,3,7-10,19-22H2,1-2H3;4-16H,3,17H2,1-2H3;3-4H2,1-2H3/p+2
InChIKeyVDJVYRVTHZNQMZ-UHFFFAOYSA-P
XLogP13.08
TPSA219.21 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.98
LogP ≤ 513.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[(3-hexyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 74062587
3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 45048256
3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium
CID 91506198
4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 74008018
[6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate
CID 20764993
CID 170853610
CID 170853610
4-[2-[(3-butyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
CID 59984092
3-[(2E)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 90474452
sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 90474639
4-[(2Z)-2-[(5-methoxy-3-pentyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate
CID 20659461
sodium 3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
CID 59109493
3-[5-chloro-2-[2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 73192120

Frequently Asked Questions

What is the IUPAC name of butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid?
The IUPAC name of butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid (CID 90712705) is butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid is CCC(=Cc1oc2ccc(Cl)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CS(=O)(=O)O.CCCC.CCNOS(=O)(=O)CCCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CCCCS(=O)(=O)O)Oc2ccc(-c3ccccc3)cc21.
What is the InChIKey of butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid?
The InChIKey is VDJVYRVTHZNQMZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H39N3O8S2.C27H23ClN2O5S.C4H10/c1-3-35-45-47(41,42)22-10-8-20-37-32-24-27(26-11-5-4-6-12-26)14-18-33(32)44-34(37)25-29-15-13-28-23-30(43-2)16-17-31(28)36(29)19-7-9-21-46(38,39)40;1-3-18(13-26-29(2)22-16-21(28)10-12-24(22)34-26)14-27-30(17-36(31,32)33)23-15-20(9-11-25(23)35-27)19-7-5-4-6-8-19;1-3-4-2/h4-6,11-18,23-25,35H,3,7-10,19-22H2,1-2H3;4-16H,3,17H2,1-2H3;3-4H2,1-2H3/p+2.
What are the key properties of butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid?
butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 1264.98 g/mol, XLogP of 13.08, 23 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 90712705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).