ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine)

C59H115N9 — CID 161196810

IUPACethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC1C=CC(N2CCN(C)CC2)=C1.CN1CCN(c2ccccc2)CC1.CN1CCN(c2ccccc2)CC1.CN1CCN(c2cccn2C)CC1
InChIInChI=1S/C11H18N2.2C11H16N2.C10H17N3.8C2H6/c1-10-3-4-11(9-10)13-7-5-12(2)6-8-13;2*1-12-7-9-13(10-8-12)11-5-3-2-4-6-11;1-11-6-8-13(9-7-11)10-4-3-5-12(10)2;8*1-2/h3-4,9-10H,5-8H2,1-2H3;2*2-6H,7-10H2,1H3;3-5H,6-9H2,1-2H3;8*1-2H3
InChIKeyUULLSMVKSBYASF-UHFFFAOYSA-N
MW950.63 g/mol
LogP13.19
Rot. Bonds4

About ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine)

ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine) (PubChem CID 161196810) has the molecular formula C59H115N9 and a molecular weight of 950.63 g/mol. Its IUPAC name is ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine).

Molecular Properties

Compound Nameethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine)
PubChem CID161196810
Molecular FormulaC59H115N9
Molecular Weight950.63 g/mol
Exact Mass949.93
IUPAC Nameethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC1C=CC(N2CCN(C)CC2)=C1.CN1CCN(c2ccccc2)CC1.CN1CCN(c2ccccc2)CC1.CN1CCN(c2cccn2C)CC1
InChIInChI=1S/C11H18N2.2C11H16N2.C10H17N3.8C2H6/c1-10-3-4-11(9-10)13-7-5-12(2)6-8-13;2*1-12-7-9-13(10-8-12)11-5-3-2-4-6-11;1-11-6-8-13(9-7-11)10-4-3-5-12(10)2;8*1-2/h3-4,9-10H,5-8H2,1-2H3;2*2-6H,7-10H2,1H3;3-5H,6-9H2,1-2H3;8*1-2H3
InChIKeyUULLSMVKSBYASF-UHFFFAOYSA-N
XLogP13.19
TPSA30.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.63
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine) with MolForge

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Launch Full Analysis

Related Compounds

ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine
CID 91221169
ethane;1-methyl-4-phenylpiperazine;(4-methylpiperazin-1-yl) methanesulfinate
CID 91086415
1,3-dimethoxybenzene;ethane;1-methyl-4-phenylpiperazine
CID 171522133
ethane;4-methyl-1-phenylpiperidine
CID 143180672
1-(5,7-dimethylcyclohepta-1,3,6-trien-1-yl)-4-methylpiperazine
CID 143003416
1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-4-methylpiperazine;ethane;1-methyl-4-(3-methylcyclohexa-1,5-dien-1-yl)benzene
CID 143837173
ethane;(1-methylpiperidin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 171069680
ethane;1-methyl-4-(1-methylpyrrol-3-yl)piperazine
CID 91588083
ethane;1-methyl-4-pyridin-3-ylpiperazine
CID 144911309
1-(4-phenylphenyl)aziridine
CID 152682568
1-fluoro-4-phenylpiperazine
CID 23450926
butane;1-[(1-methylpiperidin-4-yl)methyl]-4-phenylpiperazine
CID 171069804

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine)?
The IUPAC name of ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine) (CID 161196810) is ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine).
What is the SMILES notation for ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine)?
The canonical SMILES for ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine) is CC.CC.CC.CC.CC.CC.CC.CC.CC1C=CC(N2CCN(C)CC2)=C1.CN1CCN(c2ccccc2)CC1.CN1CCN(c2ccccc2)CC1.CN1CCN(c2cccn2C)CC1.
What is the InChIKey of ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine)?
The InChIKey is UULLSMVKSBYASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2.2C11H16N2.C10H17N3.8C2H6/c1-10-3-4-11(9-10)13-7-5-12(2)6-8-13;2*1-12-7-9-13(10-8-12)11-5-3-2-4-6-11;1-11-6-8-13(9-7-11)10-4-3-5-12(10)2;8*1-2/h3-4,9-10H,5-8H2,1-2H3;2*2-6H,7-10H2,1H3;3-5H,6-9H2,1-2H3;8*1-2H3.
What are the key properties of ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine)?
ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine) has a molecular weight of 950.63 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(3-methylcyclopenta-1,4-dien-1-yl)piperazine;1-methyl-4-(1-methylpyrrol-2-yl)piperazine;bis(1-methyl-4-phenylpiperazine) is sourced from PubChem (CID 161196810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).