disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide

C88H82ClN12Na2O31S+ — CID 161022355

IUPACdisodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide
SMILESC.CC(=O)C(C(C)=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12.CC(=O)CC(C)=O.CC(=O)Cc1c([N+](=O)[O-])cc(N)c2ccccc12.CC(=O)Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12.CCOC(=O)Nc1cc([N+](=O)[O-])c(CC(=O)O)c2ccccc12.CCOC(=O)Nc1cc([N+](=O)[O-])c(CC(C)=O)c2ccccc12.O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1Cl.[Na+].[Na+].[SH-]
InChIInChI=1S/C16H16N2O5.C15H12N2O6.C15H14N2O6.C13H10N2O5.C13H12N2O3.C10H5ClN2O4.C5H8O2.CH4.2Na.H2S/c1-3-23-16(20)17-14-9-15(18(21)22)13(8-10(2)19)11-6-4-5-7-12(11)14;1-8(18)14(9(2)19)15-11-6-4-3-5-10(11)12(16(20)21)7-13(15)17(22)23;1-2-23-15(20)16-12-8-13(17(21)22)11(7-14(18)19)9-5-3-4-6-10(9)12;1-8(16)6-11-9-4-2-3-5-10(9)12(14(17)18)7-13(11)15(19)20;1-8(16)6-11-9-4-2-3-5-10(9)12(14)7-13(11)15(17)18;11-10-7-4-2-1-3-6(7)8(12(14)15)5-9(10)13(16)17;1-4(6)3-5(2)7;;;;/h4-7,9H,3,8H2,1-2H3,(H,17,20);3-7,14H,1-2H3;3-6,8H,2,7H2,1H3,(H,16,20)(H,18,19);2-5,7H,6H2,1H3;2-5,7H,6,14H2,1H3;1-5H;3H2,1-2H3;1H4;;;1H2/q;;;;;;;;2*+1;/p-1
InChIKeySZRHEDBSMRZSRC-UHFFFAOYSA-M
MW1917.18 g/mol
LogP12.80
Rot. Bonds26

About disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide

disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide (PubChem CID 161022355) has the molecular formula C88H82ClN12Na2O31S+ and a molecular weight of 1917.18 g/mol. Its IUPAC name is disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide.

Molecular Properties

Compound Namedisodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide
PubChem CID161022355
Molecular FormulaC88H82ClN12Na2O31S+
Molecular Weight1917.18 g/mol
Exact Mass1915.44
IUPAC Namedisodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide
SMILESC.CC(=O)C(C(C)=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12.CC(=O)CC(C)=O.CC(=O)Cc1c([N+](=O)[O-])cc(N)c2ccccc12.CC(=O)Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12.CCOC(=O)Nc1cc([N+](=O)[O-])c(CC(=O)O)c2ccccc12.CCOC(=O)Nc1cc([N+](=O)[O-])c(CC(C)=O)c2ccccc12.O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1Cl.[Na+].[Na+].[SH-]
InChIInChI=1S/C16H16N2O5.C15H12N2O6.C15H14N2O6.C13H10N2O5.C13H12N2O3.C10H5ClN2O4.C5H8O2.CH4.2Na.H2S/c1-3-23-16(20)17-14-9-15(18(21)22)13(8-10(2)19)11-6-4-5-7-12(11)14;1-8(18)14(9(2)19)15-11-6-4-3-5-10(11)12(16(20)21)7-13(15)17(22)23;1-2-23-15(20)16-12-8-13(17(21)22)11(7-14(18)19)9-5-3-4-6-10(9)12;1-8(16)6-11-9-4-2-3-5-10(9)12(14(17)18)7-13(11)15(19)20;1-8(16)6-11-9-4-2-3-5-10(9)12(14)7-13(11)15(17)18;11-10-7-4-2-1-3-6(7)8(12(14)15)5-9(10)13(16)17;1-4(6)3-5(2)7;;;;/h4-7,9H,3,8H2,1-2H3,(H,17,20);3-7,14H,1-2H3;3-6,8H,2,7H2,1H3,(H,16,20)(H,18,19);2-5,7H,6H2,1H3;2-5,7H,6,14H2,1H3;1-5H;3H2,1-2H3;1H4;;;1H2/q;;;;;;;;2*+1;/p-1
InChIKeySZRHEDBSMRZSRC-UHFFFAOYSA-M
XLogP12.80
TPSA647.73 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001917.18
LogP ≤ 512.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide?
The IUPAC name of disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide (CID 161022355) is disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide.
What is the SMILES notation for disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide?
The canonical SMILES for disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide is C.CC(=O)C(C(C)=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12.CC(=O)CC(C)=O.CC(=O)Cc1c([N+](=O)[O-])cc(N)c2ccccc12.CC(=O)Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12.CCOC(=O)Nc1cc([N+](=O)[O-])c(CC(=O)O)c2ccccc12.CCOC(=O)Nc1cc([N+](=O)[O-])c(CC(C)=O)c2ccccc12.O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1Cl.[Na+].[Na+].[SH-].
What is the InChIKey of disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide?
The InChIKey is SZRHEDBSMRZSRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N2O5.C15H12N2O6.C15H14N2O6.C13H10N2O5.C13H12N2O3.C10H5ClN2O4.C5H8O2.CH4.2Na.H2S/c1-3-23-16(20)17-14-9-15(18(21)22)13(8-10(2)19)11-6-4-5-7-12(11)14;1-8(18)14(9(2)19)15-11-6-4-3-5-10(11)12(16(20)21)7-13(15)17(22)23;1-2-23-15(20)16-12-8-13(17(21)22)11(7-14(18)19)9-5-3-4-6-10(9)12;1-8(16)6-11-9-4-2-3-5-10(9)12(14(17)18)7-13(11)15(19)20;1-8(16)6-11-9-4-2-3-5-10(9)12(14)7-13(11)15(17)18;11-10-7-4-2-1-3-6(7)8(12(14)15)5-9(10)13(16)17;1-4(6)3-5(2)7;;;;/h4-7,9H,3,8H2,1-2H3,(H,17,20);3-7,14H,1-2H3;3-6,8H,2,7H2,1H3,(H,16,20)(H,18,19);2-5,7H,6H2,1H3;2-5,7H,6,14H2,1H3;1-5H;3H2,1-2H3;1H4;;;1H2/q;;;;;;;;2*+1;/p-1.
What are the key properties of disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide?
disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide has a molecular weight of 1917.18 g/mol, XLogP of 12.80, 26 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-(4-amino-2-nitronaphthalen-1-yl)propan-2-one;1-chloro-2,4-dinitronaphthalene;3-(2,4-dinitronaphthalen-1-yl)pentane-2,4-dione;1-(2,4-dinitronaphthalen-1-yl)propan-2-one;2-[4-(ethoxycarbonylamino)-2-nitronaphthalen-1-yl]acetic acid;ethyl N-[3-nitro-4-(2-oxopropyl)naphthalen-1-yl]carbamate;methane;pentane-2,4-dione;sulfanide is sourced from PubChem (CID 161022355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).