1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron

C22H34FeN4-6 — CID 11984861

IUPAC1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron
SMILES[Fe].c1cc[c-](CN2CCCNCCN(C[c-]3[cH-][cH-][cH-][cH-]3)CCCNCC2)c1
InChIInChI=1S/C22H34N4.Fe/c1-2-8-21(7-1)19-25-15-5-11-24-14-18-26(16-6-12-23-13-17-25)20-22-9-3-4-10-22;/h1-4,7-10,23-24H,5-6,11-20H2;/q-6;
InChIKeyHUYDALDMIHLDBR-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.40
Rot. Bonds4

About 1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron

1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron (PubChem CID 11984861) has the molecular formula C22H34FeN4-6 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron.

Molecular Properties

Compound Name1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron
PubChem CID11984861
Molecular FormulaC22H34FeN4-6
Molecular Weight410.39 g/mol
Exact Mass410.22
IUPAC Name1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron
SMILES[Fe].c1cc[c-](CN2CCCNCCN(C[c-]3[cH-][cH-][cH-][cH-]3)CCCNCC2)c1
InChIInChI=1S/C22H34N4.Fe/c1-2-8-21(7-1)19-25-15-5-11-24-14-18-26(16-6-12-23-13-17-25)20-22-9-3-4-10-22;/h1-4,7-10,23-24H,5-6,11-20H2;/q-6;
InChIKeyHUYDALDMIHLDBR-UHFFFAOYSA-N
XLogP2.40
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopenta-1,3-diene;1-(cyclopentylmethyl)piperazine;iron
CID 91928288
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
2-(1,4-diazepan-1-yl)-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106668995
2-(1,4-diazepan-1-yl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62833648
2-(1,4-diazepan-1-yl)ethanol
CID 2736550
ethyl 2-[4,8-bis(2-ethoxy-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 59227643
cyclopenta-1,3-diene;4-(cyclopenta-2,4-dien-1-ylmethyl)morpholine;iron(2+)
CID 15494645
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
2-(1,4-diazepan-1-yl)ethanesulfinic acid
CID 84664343
1-(methoxymethyl)-1,4-diazepane
CID 174500454

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron?
The IUPAC name of 1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron (CID 11984861) is 1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron.
What is the SMILES notation for 1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron?
The canonical SMILES for 1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron is [Fe].c1cc[c-](CN2CCCNCCN(C[c-]3[cH-][cH-][cH-][cH-]3)CCCNCC2)c1.
What is the InChIKey of 1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron?
The InChIKey is HUYDALDMIHLDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4.Fe/c1-2-8-21(7-1)19-25-15-5-11-24-14-18-26(16-6-12-23-13-17-25)20-22-9-3-4-10-22;/h1-4,7-10,23-24H,5-6,11-20H2;/q-6;.
What are the key properties of 1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron?
1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron has a molecular weight of 410.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenta-2,4-dien-1-ylmethyl)-8-(cyclopentylmethyl)-1,4,8,11-tetrazacyclotetradecane;iron is sourced from PubChem (CID 11984861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).