2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine

C36H70N6O4 — CID 70638698

IUPAC2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine
SMILESCCN(CC)CCC(CCCC(=O)O)(CCN(CC)CC)C(=O)O.CN(C)CCN1CCN(C)CC1.CN(C)Cc1ccccc1
InChIInChI=1S/C18H36N2O4.C9H21N3.C9H13N/c1-5-19(6-2)14-12-18(17(23)24,11-9-10-16(21)22)13-15-20(7-3)8-4;1-10(2)4-7-12-8-5-11(3)6-9-12;1-10(2)8-9-6-4-3-5-7-9/h5-15H2,1-4H3,(H,21,22)(H,23,24);4-9H2,1-3H3;3-7H,8H2,1-2H3
InChIKeyXVTGLAQLLTZGBN-UHFFFAOYSA-N
MW650.99 g/mol
LogP4.32
Rot. Bonds20

About 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine

2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine (PubChem CID 70638698) has the molecular formula C36H70N6O4 and a molecular weight of 650.99 g/mol. Its IUPAC name is 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine.

Molecular Properties

Compound Name2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine
PubChem CID70638698
Molecular FormulaC36H70N6O4
Molecular Weight650.99 g/mol
Exact Mass650.55
IUPAC Name2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine
SMILESCCN(CC)CCC(CCCC(=O)O)(CCN(CC)CC)C(=O)O.CN(C)CCN1CCN(C)CC1.CN(C)Cc1ccccc1
InChIInChI=1S/C18H36N2O4.C9H21N3.C9H13N/c1-5-19(6-2)14-12-18(17(23)24,11-9-10-16(21)22)13-15-20(7-3)8-4;1-10(2)4-7-12-8-5-11(3)6-9-12;1-10(2)8-9-6-4-3-5-7-9/h5-15H2,1-4H3,(H,21,22)(H,23,24);4-9H2,1-3H3;3-7H,8H2,1-2H3
InChIKeyXVTGLAQLLTZGBN-UHFFFAOYSA-N
XLogP4.32
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.99
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine?
The IUPAC name of 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine (CID 70638698) is 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine.
What is the SMILES notation for 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine?
The canonical SMILES for 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine is CCN(CC)CCC(CCCC(=O)O)(CCN(CC)CC)C(=O)O.CN(C)CCN1CCN(C)CC1.CN(C)Cc1ccccc1.
What is the InChIKey of 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine?
The InChIKey is XVTGLAQLLTZGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4.C9H21N3.C9H13N/c1-5-19(6-2)14-12-18(17(23)24,11-9-10-16(21)22)13-15-20(7-3)8-4;1-10(2)4-7-12-8-5-11(3)6-9-12;1-10(2)8-9-6-4-3-5-7-9/h5-15H2,1-4H3,(H,21,22)(H,23,24);4-9H2,1-3H3;3-7H,8H2,1-2H3.
What are the key properties of 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine?
2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine has a molecular weight of 650.99 g/mol, XLogP of 4.32, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-(diethylamino)ethyl]hexanedioic acid;N,N-dimethyl-2-(4-methylpiperazin-1-yl)ethanamine;N,N-dimethyl-1-phenylmethanamine is sourced from PubChem (CID 70638698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).