1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol

C63H125N9O6 — CID 58436349

IUPAC1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol
SMILESCCC(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C
InChIInChI=1S/C63H125N9O6/c1-20-63(45-76-42-60(73)39-70(27-21-64-54(14)33-48(2)3)28-22-65-55(15)34-49(4)5,46-77-43-61(74)40-71(29-23-66-56(16)35-50(6)7)30-24-67-57(17)36-51(8)9)47-78-44-62(75)41-72(31-25-68-58(18)37-52(10)11)32-26-69-59(19)38-53(12)13/h48-53,60-62,73-75H,20-47H2,1-19H3/b64-54+,65-55+,66-56+,67-57+,68-58+,69-59+
InChIKeyKLDDRZLXGBUTKO-IFWQXPEESA-N
MW1104.75 g/mol
LogP10.46
Rot. Bonds49

About 1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol

1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol (PubChem CID 58436349) has the molecular formula C63H125N9O6 and a molecular weight of 1104.75 g/mol. Its IUPAC name is 1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol
PubChem CID58436349
Molecular FormulaC63H125N9O6
Molecular Weight1104.75 g/mol
Exact Mass1103.98
IUPAC Name1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol
SMILESCCC(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C
InChIInChI=1S/C63H125N9O6/c1-20-63(45-76-42-60(73)39-70(27-21-64-54(14)33-48(2)3)28-22-65-55(15)34-49(4)5,46-77-43-61(74)40-71(29-23-66-56(16)35-50(6)7)30-24-67-57(17)36-51(8)9)47-78-44-62(75)41-72(31-25-68-58(18)37-52(10)11)32-26-69-59(19)38-53(12)13/h48-53,60-62,73-75H,20-47H2,1-19H3/b64-54+,65-55+,66-56+,67-57+,68-58+,69-59+
InChIKeyKLDDRZLXGBUTKO-IFWQXPEESA-N
XLogP10.46
TPSA172.26 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds49
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.75
LogP ≤ 510.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol?
The IUPAC name of 1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol (CID 58436349) is 1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol.
What is the SMILES notation for 1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol?
The canonical SMILES for 1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol is CCC(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C.
What is the InChIKey of 1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol?
The InChIKey is KLDDRZLXGBUTKO-IFWQXPEESA-N. The full InChI is InChI=1S/C63H125N9O6/c1-20-63(45-76-42-60(73)39-70(27-21-64-54(14)33-48(2)3)28-22-65-55(15)34-49(4)5,46-77-43-61(74)40-71(29-23-66-56(16)35-50(6)7)30-24-67-57(17)36-51(8)9)47-78-44-62(75)41-72(31-25-68-58(18)37-52(10)11)32-26-69-59(19)38-53(12)13/h48-53,60-62,73-75H,20-47H2,1-19H3/b64-54+,65-55+,66-56+,67-57+,68-58+,69-59+.
What are the key properties of 1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol?
1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol has a molecular weight of 1104.75 g/mol, XLogP of 10.46, 49 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol is sourced from PubChem (CID 58436349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).