N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine

C28H55N5O3Si — CID 22619207

IUPACN-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine
SMILESCCO[Si](CCCNCc1ccc(CN2CCCNCCCNCCCNCC2)cc1)(OCC)OCC
InChIInChI=1S/C28H55N5O3Si/c1-4-34-37(35-5-2,36-6-3)24-10-20-32-25-27-11-13-28(14-12-27)26-33-22-9-19-30-17-7-15-29-16-8-18-31-21-23-33/h11-14,29-32H,4-10,15-26H2,1-3H3
InChIKeyGWPWUEIVLPEEJI-UHFFFAOYSA-N
MW537.87 g/mol
LogP2.97
Rot. Bonds14

About N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine

N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine (PubChem CID 22619207) has the molecular formula C28H55N5O3Si and a molecular weight of 537.87 g/mol. Its IUPAC name is N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine
PubChem CID22619207
Molecular FormulaC28H55N5O3Si
Molecular Weight537.87 g/mol
Exact Mass537.41
IUPAC NameN-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine
SMILESCCO[Si](CCCNCc1ccc(CN2CCCNCCCNCCCNCC2)cc1)(OCC)OCC
InChIInChI=1S/C28H55N5O3Si/c1-4-34-37(35-5-2,36-6-3)24-10-20-32-25-27-11-13-28(14-12-27)26-33-22-9-19-30-17-7-15-29-16-8-18-31-21-23-33/h11-14,29-32H,4-10,15-26H2,1-3H3
InChIKeyGWPWUEIVLPEEJI-UHFFFAOYSA-N
XLogP2.97
TPSA79.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.87
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]ethyl]acetamide
CID 70834106
3-[4-(2-carboxyethyl)-1-(3-ethoxy-3-oxopropyl)-12-[[4-[(3-triethoxysilylpropylamino)methyl]phenyl]methyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propanoic acid
CID 70118398
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
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CID 119906411
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
3-methoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 83962726
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55069752
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide
CID 46180178
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine?
The IUPAC name of N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine (CID 22619207) is N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine.
What is the SMILES notation for N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine?
The canonical SMILES for N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine is CCO[Si](CCCNCc1ccc(CN2CCCNCCCNCCCNCC2)cc1)(OCC)OCC.
What is the InChIKey of N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine?
The InChIKey is GWPWUEIVLPEEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N5O3Si/c1-4-34-37(35-5-2,36-6-3)24-10-20-32-25-27-11-13-28(14-12-27)26-33-22-9-19-30-17-7-15-29-16-8-18-31-21-23-33/h11-14,29-32H,4-10,15-26H2,1-3H3.
What are the key properties of N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine?
N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine has a molecular weight of 537.87 g/mol, XLogP of 2.97, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,4,8,12-tetrazacyclopentadec-1-ylmethyl)phenyl]methyl]-3-triethoxysilylpropan-1-amine is sourced from PubChem (CID 22619207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).