3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid

C37H63N5O5 — CID 10290212

IUPAC3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)/C=C\C(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C33H52O5.C4H11N5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35;1-9(2)4(7)8-3(5)6/h17-18,22-24H,9-16,19-21H2,1-8H3,(H,34,35);1-2H3,(H5,5,6,7,8)/b18-17-;
InChIKeyQXROTZWBMCYUBR-YBFBCAGJSA-N
MW657.94 g/mol
LogP7.44
Rot. Bonds15

About 3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid

3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid (PubChem CID 10290212) has the molecular formula C37H63N5O5 and a molecular weight of 657.94 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid.

Molecular Properties

Compound Name3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid
PubChem CID10290212
Molecular FormulaC37H63N5O5
Molecular Weight657.94 g/mol
Exact Mass657.48
IUPAC Name3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)/C=C\C(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.[H]/N=C(/N=C(N)N)N(C)C
InChIInChI=1S/C33H52O5.C4H11N5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35;1-9(2)4(7)8-3(5)6/h17-18,22-24H,9-16,19-21H2,1-8H3,(H,34,35);1-2H3,(H5,5,6,7,8)/b18-17-;
InChIKeyQXROTZWBMCYUBR-YBFBCAGJSA-N
XLogP7.44
TPSA164.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.94
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(diaminomethylidene)-1,1-dimethylguanidine;2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxycarbonyl]benzoic acid
CID 10290311
(E)-but-2-enedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174773601
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
phosphane;[(2R)-2,5,7,8-tetramethyl-2-[(4S,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-methylbutanoate
CID 155713441
[(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11376297
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-amino-3-sulfanylpropanoate
CID 10143366
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
4-O-[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate
CID 54684385
(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150
1-O-methyl 5-O-[(2S)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,4,4-tetramethylpentanedioate
CID 155713388
1-O-(2-methoxyethyl) 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 131976891

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid?
The IUPAC name of 3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid (CID 10290212) is 3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid.
What is the SMILES notation for 3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid?
The canonical SMILES for 3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid is Cc1c(C)c2c(c(C)c1OC(=O)/C=C\C(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.[H]/N=C(/N=C(N)N)N(C)C.
What is the InChIKey of 3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid?
The InChIKey is QXROTZWBMCYUBR-YBFBCAGJSA-N. The full InChI is InChI=1S/C33H52O5.C4H11N5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35;1-9(2)4(7)8-3(5)6/h17-18,22-24H,9-16,19-21H2,1-8H3,(H,34,35);1-2H3,(H5,5,6,7,8)/b18-17-;.
What are the key properties of 3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid?
3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid has a molecular weight of 657.94 g/mol, XLogP of 7.44, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1,1-dimethylguanidine;(Z)-4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]but-2-enoic acid is sourced from PubChem (CID 10290212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).