disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal

C71H94N7Na2O31PS2 — CID 159880024

IUPACdisodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal
SMILESC=CC=O.CC=P(c1ccccc1)(c1ccccc1)c1ccccc1.CN=O.COC(=O)/C=C/C1=CCCC([N+](=O)[O-])C1.O=C(O)/C=C/C1=CCCC([N+](=O)[O-])C1.O=CC1=CCCC([N+](=O)[O-])C1.O=CCCC(CCC=O)[N+](=O)[O-].O=CCCC(CCC=O)[N+](=O)[O-].O=[N+]([O-])C(CCC(O)S(=O)(=O)[O-])CCC(O)S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H19P.C10H13NO4.C9H11NO4.C7H15NO10S2.2C7H11NO4.C7H9NO3.C3H4O.CH3NO.2Na/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14;11-9(12)5-4-7-2-1-3-8(6-7)10(13)14;9-6(19(13,14)15)3-1-5(8(11)12)2-4-7(10)20(16,17)18;2*9-5-1-3-7(8(11)12)4-2-6-10;9-5-6-2-1-3-7(4-6)8(10)11;1-2-3-4;1-2-3;;/h2-17H,1H3;3,5-6,9H,2,4,7H2,1H3;2,4-5,8H,1,3,6H2,(H,11,12);5-7,9-10H,1-4H2,(H,13,14,15)(H,16,17,18);2*5-7H,1-4H2;2,5,7H,1,3-4H2;2-3H,1H2;1H3;;/q;;;;;;;;;2*+1/p-2/b;6-5+;5-4+;;;;;;;;
InChIKeyNTKFWDXOPWOREP-GTHAZXLXSA-L
MW1682.64 g/mol
LogP1.46
Rot. Bonds35

About disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal

disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal (PubChem CID 159880024) has the molecular formula C71H94N7Na2O31PS2 and a molecular weight of 1682.64 g/mol. Its IUPAC name is disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal.

Molecular Properties

Compound Namedisodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal
PubChem CID159880024
Molecular FormulaC71H94N7Na2O31PS2
Molecular Weight1682.64 g/mol
Exact Mass1681.50
IUPAC Namedisodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal
SMILESC=CC=O.CC=P(c1ccccc1)(c1ccccc1)c1ccccc1.CN=O.COC(=O)/C=C/C1=CCCC([N+](=O)[O-])C1.O=C(O)/C=C/C1=CCCC([N+](=O)[O-])C1.O=CC1=CCCC([N+](=O)[O-])C1.O=CCCC(CCC=O)[N+](=O)[O-].O=CCCC(CCC=O)[N+](=O)[O-].O=[N+]([O-])C(CCC(O)S(=O)(=O)[O-])CCC(O)S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H19P.C10H13NO4.C9H11NO4.C7H15NO10S2.2C7H11NO4.C7H9NO3.C3H4O.CH3NO.2Na/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14;11-9(12)5-4-7-2-1-3-8(6-7)10(13)14;9-6(19(13,14)15)3-1-5(8(11)12)2-4-7(10)20(16,17)18;2*9-5-1-3-7(8(11)12)4-2-6-10;9-5-6-2-1-3-7(4-6)8(10)11;1-2-3-4;1-2-3;;/h2-17H,1H3;3,5-6,9H,2,4,7H2,1H3;2,4-5,8H,1,3,6H2,(H,11,12);5-7,9-10H,1-4H2,(H,13,14,15)(H,16,17,18);2*5-7H,1-4H2;2,5,7H,1,3-4H2;2-3H,1H2;1H3;;/q;;;;;;;;;2*+1/p-2/b;6-5+;5-4+;;;;;;;;
InChIKeyNTKFWDXOPWOREP-GTHAZXLXSA-L
XLogP1.46
TPSA609.15 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds35
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001682.64
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal?
The IUPAC name of disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal (CID 159880024) is disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal.
What is the SMILES notation for disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal?
The canonical SMILES for disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal is C=CC=O.CC=P(c1ccccc1)(c1ccccc1)c1ccccc1.CN=O.COC(=O)/C=C/C1=CCCC([N+](=O)[O-])C1.O=C(O)/C=C/C1=CCCC([N+](=O)[O-])C1.O=CC1=CCCC([N+](=O)[O-])C1.O=CCCC(CCC=O)[N+](=O)[O-].O=CCCC(CCC=O)[N+](=O)[O-].O=[N+]([O-])C(CCC(O)S(=O)(=O)[O-])CCC(O)S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal?
The InChIKey is NTKFWDXOPWOREP-GTHAZXLXSA-L. The full InChI is InChI=1S/C20H19P.C10H13NO4.C9H11NO4.C7H15NO10S2.2C7H11NO4.C7H9NO3.C3H4O.CH3NO.2Na/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20;1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14;11-9(12)5-4-7-2-1-3-8(6-7)10(13)14;9-6(19(13,14)15)3-1-5(8(11)12)2-4-7(10)20(16,17)18;2*9-5-1-3-7(8(11)12)4-2-6-10;9-5-6-2-1-3-7(4-6)8(10)11;1-2-3-4;1-2-3;;/h2-17H,1H3;3,5-6,9H,2,4,7H2,1H3;2,4-5,8H,1,3,6H2,(H,11,12);5-7,9-10H,1-4H2,(H,13,14,15)(H,16,17,18);2*5-7H,1-4H2;2,5,7H,1,3-4H2;2-3H,1H2;1H3;;/q;;;;;;;;;2*+1/p-2/b;6-5+;5-4+;;;;;;;;.
What are the key properties of disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal?
disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal has a molecular weight of 1682.64 g/mol, XLogP of 1.46, 35 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal is sourced from PubChem (CID 159880024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).