1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane

C119H157N19 — CID 159796033

IUPAC1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESc1cc2ccc3ccc(CCCCN4CCCCCNCCNCC4)c4ccc(c1)c2c34.c1cc2ccc3ccc(CN4CCCNCCNCCCNCC4)c4ccc(c1)c2c34.c1cc2ccc3ccc(CN4CCNCCNCCNCC4)c4ccc(c1)c2c34.c1ccc2c(CN3CCNCCNCCNCC3)cccc2c1.c1ccc2cc(CN3CCNCCNCCNCC3)ccc2c1
InChIInChI=1S/C29H37N3.C27H34N4.C25H30N4.2C19H28N4/c1-3-16-30-17-18-31-19-22-32(20-4-1)21-5-2-7-23-10-11-26-13-12-24-8-6-9-25-14-15-27(23)29(26)28(24)25;1-4-21-6-7-23-8-9-24(25-11-10-22(5-1)26(21)27(23)25)20-31-18-3-14-29-16-15-28-12-2-13-30-17-19-31;1-2-19-4-5-21-6-7-22(23-9-8-20(3-1)24(19)25(21)23)18-29-16-14-27-12-10-26-11-13-28-15-17-29;1-2-7-19-17(4-1)5-3-6-18(19)16-23-14-12-21-10-8-20-9-11-22-13-15-23;1-2-4-19-15-17(5-6-18(19)3-1)16-23-13-11-21-9-7-20-8-10-22-12-14-23/h6,8-15,30-31H,1-5,7,16-22H2;1,4-11,28-30H,2-3,12-20H2;1-9,26-28H,10-18H2;1-7,20-22H,8-16H2;1-6,15,20-22H,7-14,16H2
InChIKeyNJELZIRNEQBGCH-UHFFFAOYSA-N
MW1853.70 g/mol
LogP15.54
Rot. Bonds13

About 1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane

1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane (PubChem CID 159796033) has the molecular formula C119H157N19 and a molecular weight of 1853.70 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
PubChem CID159796033
Molecular FormulaC119H157N19
Molecular Weight1853.70 g/mol
Exact Mass1852.29
IUPAC Name1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESc1cc2ccc3ccc(CCCCN4CCCCCNCCNCC4)c4ccc(c1)c2c34.c1cc2ccc3ccc(CN4CCCNCCNCCCNCC4)c4ccc(c1)c2c34.c1cc2ccc3ccc(CN4CCNCCNCCNCC4)c4ccc(c1)c2c34.c1ccc2c(CN3CCNCCNCCNCC3)cccc2c1.c1ccc2cc(CN3CCNCCNCCNCC3)ccc2c1
InChIInChI=1S/C29H37N3.C27H34N4.C25H30N4.2C19H28N4/c1-3-16-30-17-18-31-19-22-32(20-4-1)21-5-2-7-23-10-11-26-13-12-24-8-6-9-25-14-15-27(23)29(26)28(24)25;1-4-21-6-7-23-8-9-24(25-11-10-22(5-1)26(21)27(23)25)20-31-18-3-14-29-16-15-28-12-2-13-30-17-19-31;1-2-19-4-5-21-6-7-22(23-9-8-20(3-1)24(19)25(21)23)18-29-16-14-27-12-10-26-11-13-28-15-17-29;1-2-7-19-17(4-1)5-3-6-18(19)16-23-14-12-21-10-8-20-9-11-22-13-15-23;1-2-4-19-15-17(5-6-18(19)3-1)16-23-13-11-21-9-7-20-8-10-22-12-14-23/h6,8-15,30-31H,1-5,7,16-22H2;1,4-11,28-30H,2-3,12-20H2;1-9,26-28H,10-18H2;1-7,20-22H,8-16H2;1-6,15,20-22H,7-14,16H2
InChIKeyNJELZIRNEQBGCH-UHFFFAOYSA-N
XLogP15.54
TPSA184.62 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001853.70
LogP ≤ 515.54
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane with MolForge

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Related Compounds

1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane
CID 132500241
1-(naphthalen-1-ylmethyl)-1,5-diazocane
CID 62369644
1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]-1,4-diazepane
CID 66689962
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazine
CID 117436770
1-(naphthalen-2-ylmethyl)-4-(3-phenylpropyl)piperazine
CID 59382224
2-pyren-1-yl-1,3-bis[3-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]propan-2-amine
CID 118169345
N'-(naphthalen-1-ylmethyl)-N-(4-piperazin-1-ylbutyl)butane-1,4-diamine;hydrochloride
CID 45263554
N,N-bis(pyridin-2-ylmethyl)-1-[6-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)naphthalen-2-yl]methanamine
CID 155546592
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 14869439

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane (CID 159796033) is 1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane is c1cc2ccc3ccc(CCCCN4CCCCCNCCNCC4)c4ccc(c1)c2c34.c1cc2ccc3ccc(CN4CCCNCCNCCCNCC4)c4ccc(c1)c2c34.c1cc2ccc3ccc(CN4CCNCCNCCNCC4)c4ccc(c1)c2c34.c1ccc2c(CN3CCNCCNCCNCC3)cccc2c1.c1ccc2cc(CN3CCNCCNCCNCC3)ccc2c1.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is NJELZIRNEQBGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3.C27H34N4.C25H30N4.2C19H28N4/c1-3-16-30-17-18-31-19-22-32(20-4-1)21-5-2-7-23-10-11-26-13-12-24-8-6-9-25-14-15-27(23)29(26)28(24)25;1-4-21-6-7-23-8-9-24(25-11-10-22(5-1)26(21)27(23)25)20-31-18-3-14-29-16-15-28-12-2-13-30-17-19-31;1-2-19-4-5-21-6-7-22(23-9-8-20(3-1)24(19)25(21)23)18-29-16-14-27-12-10-26-11-13-28-15-17-29;1-2-7-19-17(4-1)5-3-6-18(19)16-23-14-12-21-10-8-20-9-11-22-13-15-23;1-2-4-19-15-17(5-6-18(19)3-1)16-23-13-11-21-9-7-20-8-10-22-12-14-23/h6,8-15,30-31H,1-5,7,16-22H2;1,4-11,28-30H,2-3,12-20H2;1-9,26-28H,10-18H2;1-7,20-22H,8-16H2;1-6,15,20-22H,7-14,16H2.
What are the key properties of 1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane?
1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 1853.70 g/mol, XLogP of 15.54, 13 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(4-pyren-1-ylbutyl)-1,4,7-triazacyclododecane;1-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane;1-(pyren-1-ylmethyl)-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 159796033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).