acridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride

C31H29Cl2N6O4- — CID 86764074

IUPACacridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride
SMILESC[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1.O=C(O)/C=C/C(=O)O.[Cl-].[Cl-]
InChIInChI=1S/C14H13N3.C13H11N3.C4H4O4.2ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;5-3(6)1-2-4(7)8;;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1-2H,(H,5,6)(H,7,8);2*1H/p-1/b;;2-1+;;
InChIKeyRLWLNHNLEQZPNI-XODSYJLDSA-M
MW620.52 g/mol
LogP-1.75
Rot. Bonds2

About acridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride

acridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride (PubChem CID 86764074) has the molecular formula C31H29Cl2N6O4- and a molecular weight of 620.52 g/mol. Its IUPAC name is acridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride.

Molecular Properties

Compound Nameacridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride
PubChem CID86764074
Molecular FormulaC31H29Cl2N6O4-
Molecular Weight620.52 g/mol
Exact Mass619.16
IUPAC Nameacridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride
SMILESC[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1.O=C(O)/C=C/C(=O)O.[Cl-].[Cl-]
InChIInChI=1S/C14H13N3.C13H11N3.C4H4O4.2ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;5-3(6)1-2-4(7)8;;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1-2H,(H,5,6)(H,7,8);2*1H/p-1/b;;2-1+;;
InChIKeyRLWLNHNLEQZPNI-XODSYJLDSA-M
XLogP-1.75
TPSA195.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.52
LogP ≤ 5-1.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 174805805
acridine;acridine-3,6-diamine
CID 21276006
N-(6-aminoacridin-3-yl)-2,2-dimethylpropanamide;ethane
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N-(6-aminoacridin-3-yl)-2-methylprop-2-enamide
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acridin-3-amine;sulfuric acid;hydrate
CID 175099917
acridine-3,6-diamine;ethane;1-methyl-4-(4-methylphenyl)benzene;2-methylprop-1-ene
CID 145010791
(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
CID 131240155
3-N-chloroacridine-3,6-diamine
CID 89256512
aniline;but-2-enedioic acid
CID 160758978
(2R,3R,4R,5R,6S)-2-[(6-amino-10-methylacridin-10-ium-3-yl)amino]-6-methyloxane-3,4,5-triol
CID 14210217
(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone
CID 24841133

Frequently Asked Questions

What is the IUPAC name of acridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride?
The IUPAC name of acridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride (CID 86764074) is acridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride.
What is the SMILES notation for acridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride?
The canonical SMILES for acridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride is C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1.O=C(O)/C=C/C(=O)O.[Cl-].[Cl-].
What is the InChIKey of acridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride?
The InChIKey is RLWLNHNLEQZPNI-XODSYJLDSA-M. The full InChI is InChI=1S/C14H13N3.C13H11N3.C4H4O4.2ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;5-3(6)1-2-4(7)8;;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1-2H,(H,5,6)(H,7,8);2*1H/p-1/b;;2-1+;;.
What are the key properties of acridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride?
acridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride has a molecular weight of 620.52 g/mol, XLogP of -1.75, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acridine-3,6-diamine;(E)-but-2-enedioic acid;10-methylacridin-10-ium-3,6-diamine;dichloride is sourced from PubChem (CID 86764074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).