1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine

C29H61N8O+ — CID 91461042

IUPAC1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine
SMILESCCCN(C(CC(N)N1CCOCC1)(N(CC)N1CCCCC1)N(CC)N1CCCC1)[N+]1(C)CCCCC1
InChIInChI=1S/C29H61N8O/c1-5-16-36(37(4)23-14-9-15-24-37)29(35(7-3)33-19-12-13-20-33,27-28(30)31-21-25-38-26-22-31)34(6-2)32-17-10-8-11-18-32/h28H,5-27,30H2,1-4H3/q+1
InChIKeyLVPZLNRHGQUWNQ-UHFFFAOYSA-N
MW537.86 g/mol
LogP2.96
Rot. Bonds13

About 1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine

1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine (PubChem CID 91461042) has the molecular formula C29H61N8O+ and a molecular weight of 537.86 g/mol. Its IUPAC name is 1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine.

Molecular Properties

Compound Name1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine
PubChem CID91461042
Molecular FormulaC29H61N8O+
Molecular Weight537.86 g/mol
Exact Mass537.50
IUPAC Name1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine
SMILESCCCN(C(CC(N)N1CCOCC1)(N(CC)N1CCCCC1)N(CC)N1CCCC1)[N+]1(C)CCCCC1
InChIInChI=1S/C29H61N8O/c1-5-16-36(37(4)23-14-9-15-24-37)29(35(7-3)33-19-12-13-20-33,27-28(30)31-21-25-38-26-22-31)34(6-2)32-17-10-8-11-18-32/h28H,5-27,30H2,1-4H3/q+1
InChIKeyLVPZLNRHGQUWNQ-UHFFFAOYSA-N
XLogP2.96
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.86
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-Ethyl-1,3,5-trimorpholin-4-yl-1,3,5-triazinan-2-yl)ethanamine
CID 17938116
4-(3-Piperidin-1-yl-3-pyrrolidin-1-ylpiperazin-2-yl)morpholine
CID 53663701
2,2-Di(piperidin-1-yl)-3-pyrrolidin-1-ylmorpholine
CID 56631290
1-N'-ethyl-1-N",2-dimorpholin-4-yl-1-N'-piperidin-1-yl-1-N"-propylethane-1,1,1-triamine
CID 57118991
3-Piperazin-1-yl-2-piperidin-1-yl-3-pyrrolidin-1-ylmorpholine
CID 90694084
4-(2-Piperazin-1-yl-2-piperidin-1-ylpyrrolidin-3-yl)morpholine
CID 91268362
4-Piperazin-1-yl-3-piperidin-1-yl-3-pyrrolidin-1-ylmorpholine
CID 140984973
4-Piperazin-1-yl-3-piperidin-1-yl-3-pyrrolidin-1-ylmorpholin-2-amine
CID 140995718
4-(1-Piperazin-1-yl-2-piperidin-1-ylpyrrolidin-2-yl)morpholine
CID 140997470
3-Piperazin-1-yl-4-piperidin-1-yl-3-pyrrolidin-1-ylmorpholine
CID 141020606
N'-(3-morpholin-4-ylpropylamino)-N'-(3-piperidin-1-ylpropylamino)-N-propyl-1-pyrrolidin-1-ylpropane-1,3-diamine
CID 141049285
2-(Azetidin-1-yl)-4-piperazin-1-yl-3-piperidin-1-yl-3-pyrrolidin-1-ylmorpholine
CID 141062724

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine?
The IUPAC name of 1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine (CID 91461042) is 1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine.
What is the SMILES notation for 1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine?
The canonical SMILES for 1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine is CCCN(C(CC(N)N1CCOCC1)(N(CC)N1CCCCC1)N(CC)N1CCCC1)[N+]1(C)CCCCC1.
What is the InChIKey of 1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine?
The InChIKey is LVPZLNRHGQUWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61N8O/c1-5-16-36(37(4)23-14-9-15-24-37)29(35(7-3)33-19-12-13-20-33,27-28(30)31-21-25-38-26-22-31)34(6-2)32-17-10-8-11-18-32/h28H,5-27,30H2,1-4H3/q+1.
What are the key properties of 1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine?
1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine has a molecular weight of 537.86 g/mol, XLogP of 2.96, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-diethyl-1-N"-(1-methylpiperidin-1-ium-1-yl)-3-morpholin-4-yl-1-N-piperidin-1-yl-1-N"-propyl-1-N'-pyrrolidin-1-ylpropane-1,1,1,3-tetramine is sourced from PubChem (CID 91461042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).