[4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone

C30H54N6OS2 — CID 10603303

IUPAC[4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
SMILESO=C(c1ccc(CN2CCCSCCCNCCCSCCC2)cc1)N1CCCNCCNCCCNCC1
InChIInChI=1S/C30H54N6OS2/c37-30(36-21-2-13-33-17-16-32-11-1-12-34-18-22-36)29-9-7-28(8-10-29)27-35-19-5-25-38-23-3-14-31-15-4-24-39-26-6-20-35/h7-10,31-34H,1-6,11-27H2
InChIKeyHSFPIXSJGMVRQG-UHFFFAOYSA-N
MW578.94 g/mol
LogP3.12
Rot. Bonds3

About [4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone

[4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone (PubChem CID 10603303) has the molecular formula C30H54N6OS2 and a molecular weight of 578.94 g/mol. Its IUPAC name is [4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone.

Molecular Properties

Compound Name[4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
PubChem CID10603303
Molecular FormulaC30H54N6OS2
Molecular Weight578.94 g/mol
Exact Mass578.38
IUPAC Name[4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
SMILESO=C(c1ccc(CN2CCCSCCCNCCCSCCC2)cc1)N1CCCNCCNCCCNCC1
InChIInChI=1S/C30H54N6OS2/c37-30(36-21-2-13-33-17-16-32-11-1-12-34-18-22-36)29-9-7-28(8-10-29)27-35-19-5-25-38-23-3-14-31-15-4-24-39-26-6-20-35/h7-10,31-34H,1-6,11-27H2
InChIKeyHSFPIXSJGMVRQG-UHFFFAOYSA-N
XLogP3.12
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.94
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(1,7-dithia-4,11-diazacyclotetradec-11-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone
CID 10697922
piperazin-1-yl-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 39284007
(13-benzyl-1,9-dithia-5,13-diazacyclohexadec-5-yl)-[3,5-bis(13-benzyl-1,9-dithia-5,13-diazacyclohexadecane-5-carbonyl)phenyl]methanone
CID 10582187
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
nickel(2+);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate;perchlorate
CID 71676773
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
1-[[4-(piperazine-1-carbonyl)phenyl]methyl]pyridin-4-one
CID 39146759
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid
CID 87378452
1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119416822

Frequently Asked Questions

What is the IUPAC name of [4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone?
The IUPAC name of [4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone (CID 10603303) is [4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone.
What is the SMILES notation for [4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone?
The canonical SMILES for [4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone is O=C(c1ccc(CN2CCCSCCCNCCCSCCC2)cc1)N1CCCNCCNCCCNCC1.
What is the InChIKey of [4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone?
The InChIKey is HSFPIXSJGMVRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N6OS2/c37-30(36-21-2-13-33-17-16-32-11-1-12-34-18-22-36)29-9-7-28(8-10-29)27-35-19-5-25-38-23-3-14-31-15-4-24-39-26-6-20-35/h7-10,31-34H,1-6,11-27H2.
What are the key properties of [4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone?
[4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone has a molecular weight of 578.94 g/mol, XLogP of 3.12, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,9-dithia-5,13-diazacyclohexadec-5-ylmethyl)phenyl]-(1,4,8,11-tetrazacyclotetradec-1-yl)methanone is sourced from PubChem (CID 10603303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).