[4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium

C30H36N5O9S+ — CID 163551792

IUPAC[4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium
SMILESCCOC(=O)c1csc(NCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C([NH3+])=O)C(=O)C(N(C)C)C4CC2C3)n1
InChIInChI=1S/C30H35N5O9S/c1-6-44-28(42)16-11-45-29(33-16)32-10-13-9-17(34(2)3)14-7-12-8-15-21(35(4)5)24(38)20(27(31)41)26(40)30(15,43)25(39)18(12)23(37)19(14)22(13)36/h9,11-12,15,21,36-37,40,43H,6-8,10H2,1-5H3,(H2,31,41)(H,32,33)/p+1
InChIKeyDDXNTLSOKSHEPY-UHFFFAOYSA-O
MW642.71 g/mol
LogP0.56
Rot. Bonds8

About [4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium

[4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium (PubChem CID 163551792) has the molecular formula C30H36N5O9S+ and a molecular weight of 642.71 g/mol. Its IUPAC name is [4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium.

Molecular Properties

Compound Name[4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium
PubChem CID163551792
Molecular FormulaC30H36N5O9S+
Molecular Weight642.71 g/mol
Exact Mass642.22
IUPAC Name[4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium
SMILESCCOC(=O)c1csc(NCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C([NH3+])=O)C(=O)C(N(C)C)C4CC2C3)n1
InChIInChI=1S/C30H35N5O9S/c1-6-44-28(42)16-11-45-29(33-16)32-10-13-9-17(34(2)3)14-7-12-8-15-21(35(4)5)24(38)20(27(31)41)26(40)30(15,43)25(39)18(12)23(37)19(14)22(13)36/h9,11-12,15,21,36-37,40,43H,6-8,10H2,1-5H3,(H2,31,41)(H,32,33)/p+1
InChIKeyDDXNTLSOKSHEPY-UHFFFAOYSA-O
XLogP0.56
TPSA217.47 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-(ethylaminomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653996
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
(4aS,5aR,12aR)-9-[(tert-butylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59725509
(4S,4aS,5aR,12aR)-9-[(cyclopropylmethylamino)methyl]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653925
(4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 158302301
(4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54694316
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropanoylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653901
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-3-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476109
(4R,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(pyridin-2-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632434
(4S,4aS,5aR,12aR)-9-(3-amino-3-oxopropyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 147803723
[4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium
CID 147173887
4,7-bis(dimethylamino)-9-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146914663

Frequently Asked Questions

What is the IUPAC name of [4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium?
The IUPAC name of [4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium (CID 163551792) is [4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium.
What is the SMILES notation for [4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium?
The canonical SMILES for [4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium is CCOC(=O)c1csc(NCc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C([NH3+])=O)C(=O)C(N(C)C)C4CC2C3)n1.
What is the InChIKey of [4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium?
The InChIKey is DDXNTLSOKSHEPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H35N5O9S/c1-6-44-28(42)16-11-45-29(33-16)32-10-13-9-17(34(2)3)14-7-12-8-15-21(35(4)5)24(38)20(27(31)41)26(40)30(15,43)25(39)18(12)23(37)19(14)22(13)36/h9,11-12,15,21,36-37,40,43H,6-8,10H2,1-5H3,(H2,31,41)(H,32,33)/p+1.
What are the key properties of [4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium?
[4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium has a molecular weight of 642.71 g/mol, XLogP of 0.56, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium is sourced from PubChem (CID 163551792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).