acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc

C33H41N6O3Zn2- — CID 59987781

IUPACacetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc
SMILESCC(=O)O.Cc1cccc(CN(Cc2cccc(C)n2)CC([O-])CN(Cc2cccc(C)n2)Cc2cccc(C)n2)n1.[Zn].[Zn]
InChIInChI=1S/C31H37N6O.C2H4O2.2Zn/c1-23-9-5-13-27(32-23)17-36(18-28-14-6-10-24(2)33-28)21-31(38)22-37(19-29-15-7-11-25(3)34-29)20-30-16-8-12-26(4)35-30;1-2(3)4;;/h5-16,31H,17-22H2,1-4H3;1H3,(H,3,4);;/q-1;;;
InChIKeyHGWKMDCSASDWQD-UHFFFAOYSA-N
MW700.51 g/mol
LogP4.02
Rot. Bonds12

About acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc

acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc (PubChem CID 59987781) has the molecular formula C33H41N6O3Zn2- and a molecular weight of 700.51 g/mol. Its IUPAC name is acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc.

Molecular Properties

Compound Nameacetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc
PubChem CID59987781
Molecular FormulaC33H41N6O3Zn2-
Molecular Weight700.51 g/mol
Exact Mass697.18
IUPAC Nameacetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc
SMILESCC(=O)O.Cc1cccc(CN(Cc2cccc(C)n2)CC([O-])CN(Cc2cccc(C)n2)Cc2cccc(C)n2)n1.[Zn].[Zn]
InChIInChI=1S/C31H37N6O.C2H4O2.2Zn/c1-23-9-5-13-27(32-23)17-36(18-28-14-6-10-24(2)33-28)21-31(38)22-37(19-29-15-7-11-25(3)34-29)20-30-16-8-12-26(4)35-30;1-2(3)4;;/h5-16,31H,17-22H2,1-4H3;1H3,(H,3,4);;/q-1;;;
InChIKeyHGWKMDCSASDWQD-UHFFFAOYSA-N
XLogP4.02
TPSA118.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc with MolForge

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Related Compounds

ethane;N-methyl-N-[(6-methyl-2-pyridinyl)methyl]acetamide
CID 143432699
1,4-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]butan-2-ol
CID 100917591
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]acetamide
CID 23402951
(2S)-1-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]propan-2-ol
CID 103935273
[6-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methanol
CID 102022866
2-[(6-methyl-2-pyridinyl)methyl-propan-2-ylamino]acetic acid
CID 79261215
N,N'-dibenzyl-N,N'-bis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 102375752
1-[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis[(6-methyl-2-pyridinyl)methyl]methanamine
CID 11607609
2-chloro-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]propan-1-amine
CID 79260632
CID 131847838
CID 131847838
2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanol
CID 78996621
2,2-dimethyl-3-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]-3-oxopropanoic acid
CID 82820939

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc?
The IUPAC name of acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc (CID 59987781) is acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc.
What is the SMILES notation for acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc?
The canonical SMILES for acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc is CC(=O)O.Cc1cccc(CN(Cc2cccc(C)n2)CC([O-])CN(Cc2cccc(C)n2)Cc2cccc(C)n2)n1.[Zn].[Zn].
What is the InChIKey of acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc?
The InChIKey is HGWKMDCSASDWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N6O.C2H4O2.2Zn/c1-23-9-5-13-27(32-23)17-36(18-28-14-6-10-24(2)33-28)21-31(38)22-37(19-29-15-7-11-25(3)34-29)20-30-16-8-12-26(4)35-30;1-2(3)4;;/h5-16,31H,17-22H2,1-4H3;1H3,(H,3,4);;/q-1;;;.
What are the key properties of acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc?
acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc has a molecular weight of 700.51 g/mol, XLogP of 4.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,3-bis[bis[(6-methyl-2-pyridinyl)methyl]amino]propan-2-olate;zinc is sourced from PubChem (CID 59987781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).