1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate

C41H82BrN7O10 — CID 160989387

IUPAC1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate
SMILESCCCN(CCCN(CCC(=O)OCCN(C)C)CCC(=O)OCCN(C)C)CC(C)OC(=O)C(C)(C)Br.CN(C)CCOC(=O)CCNCCC(=O)OCCN(C)C
InChIInChI=1S/C27H53BrN4O6.C14H29N3O4/c1-9-13-32(22-23(2)38-26(35)27(3,4)28)15-10-14-31(16-11-24(33)36-20-18-29(5)6)17-12-25(34)37-21-19-30(7)8;1-16(2)9-11-20-13(18)5-7-15-8-6-14(19)21-12-10-17(3)4/h23H,9-22H2,1-8H3;15H,5-12H2,1-4H3
InChIKeyTUKMKFBBLGMIDL-UHFFFAOYSA-N
MW913.05 g/mol
LogP2.05
Rot. Bonds34

About 1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate

1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate (PubChem CID 160989387) has the molecular formula C41H82BrN7O10 and a molecular weight of 913.05 g/mol. Its IUPAC name is 1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Name1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate
PubChem CID160989387
Molecular FormulaC41H82BrN7O10
Molecular Weight913.05 g/mol
Exact Mass911.53
IUPAC Name1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate
SMILESCCCN(CCCN(CCC(=O)OCCN(C)C)CCC(=O)OCCN(C)C)CC(C)OC(=O)C(C)(C)Br.CN(C)CCOC(=O)CCNCCC(=O)OCCN(C)C
InChIInChI=1S/C27H53BrN4O6.C14H29N3O4/c1-9-13-32(22-23(2)38-26(35)27(3,4)28)15-10-14-31(16-11-24(33)36-20-18-29(5)6)17-12-25(34)37-21-19-30(7)8;1-16(2)9-11-20-13(18)5-7-15-8-6-14(19)21-12-10-17(3)4/h23H,9-22H2,1-8H3;15H,5-12H2,1-4H3
InChIKeyTUKMKFBBLGMIDL-UHFFFAOYSA-N
XLogP2.05
TPSA162.97 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.05
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate?
The IUPAC name of 1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate (CID 160989387) is 1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate.
What is the SMILES notation for 1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate?
The canonical SMILES for 1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate is CCCN(CCCN(CCC(=O)OCCN(C)C)CCC(=O)OCCN(C)C)CC(C)OC(=O)C(C)(C)Br.CN(C)CCOC(=O)CCNCCC(=O)OCCN(C)C.
What is the InChIKey of 1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate?
The InChIKey is TUKMKFBBLGMIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53BrN4O6.C14H29N3O4/c1-9-13-32(22-23(2)38-26(35)27(3,4)28)15-10-14-31(16-11-24(33)36-20-18-29(5)6)17-12-25(34)37-21-19-30(7)8;1-16(2)9-11-20-13(18)5-7-15-8-6-14(19)21-12-10-17(3)4/h23H,9-22H2,1-8H3;15H,5-12H2,1-4H3.
What are the key properties of 1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate?
1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate has a molecular weight of 913.05 g/mol, XLogP of 2.05, 34 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propyl-propylamino]propan-2-yl 2-bromo-2-methylpropanoate;2-(dimethylamino)ethyl 3-[[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 160989387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).