[5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium

C29H32N5O11+ — CID 59576648

IUPAC[5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium
SMILESCOc1cc(C(=O)c2c(-c3ccco3)oc3c(OC(=O)C([NH3+])CCC/N=C(\N)N[N+](=O)[O-])c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C29H31N5O11/c1-39-18-10-9-16-22(23(35)15-13-20(40-2)25(42-4)21(14-15)41-3)26(19-8-6-12-43-19)44-24(16)27(18)45-28(36)17(30)7-5-11-32-29(31)33-34(37)38/h6,8-10,12-14,17H,5,7,11,30H2,1-4H3,(H3,31,32,33)/p+1
InChIKeyQBNJIHBNHLLFNZ-UHFFFAOYSA-O
MW626.60 g/mol
LogP2.35
Rot. Bonds14

About [5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium

[5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium (PubChem CID 59576648) has the molecular formula C29H32N5O11+ and a molecular weight of 626.60 g/mol. Its IUPAC name is [5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium.

Molecular Properties

Compound Name[5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium
PubChem CID59576648
Molecular FormulaC29H32N5O11+
Molecular Weight626.60 g/mol
Exact Mass626.21
IUPAC Name[5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium
SMILESCOc1cc(C(=O)c2c(-c3ccco3)oc3c(OC(=O)C([NH3+])CCC/N=C(\N)N[N+](=O)[O-])c(OC)ccc23)cc(OC)c1OC
InChIInChI=1S/C29H31N5O11/c1-39-18-10-9-16-22(23(35)15-13-20(40-2)25(42-4)21(14-15)41-3)26(19-8-6-12-43-19)44-24(16)27(18)45-28(36)17(30)7-5-11-32-29(31)33-34(37)38/h6,8-10,12-14,17H,5,7,11,30H2,1-4H3,(H3,31,32,33)/p+1
InChIKeyQBNJIHBNHLLFNZ-UHFFFAOYSA-O
XLogP2.35
TPSA227.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.60
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium?
The IUPAC name of [5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium (CID 59576648) is [5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium.
What is the SMILES notation for [5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium?
The canonical SMILES for [5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium is COc1cc(C(=O)c2c(-c3ccco3)oc3c(OC(=O)C([NH3+])CCC/N=C(\N)N[N+](=O)[O-])c(OC)ccc23)cc(OC)c1OC.
What is the InChIKey of [5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium?
The InChIKey is QBNJIHBNHLLFNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31N5O11/c1-39-18-10-9-16-22(23(35)15-13-20(40-2)25(42-4)21(14-15)41-3)26(19-8-6-12-43-19)44-24(16)27(18)45-28(36)17(30)7-5-11-32-29(31)33-34(37)38/h6,8-10,12-14,17H,5,7,11,30H2,1-4H3,(H3,31,32,33)/p+1.
What are the key properties of [5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium?
[5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium has a molecular weight of 626.60 g/mol, XLogP of 2.35, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium is sourced from PubChem (CID 59576648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).