N-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine

C17H27NO3S2 — CID 101420411

IUPACN-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine
SMILESC=CCN(Cc1ccco1)CC1CSCCOCCOCCS1
InChIInChI=1S/C17H27NO3S2/c1-2-5-18(13-16-4-3-6-21-16)14-17-15-22-11-9-19-7-8-20-10-12-23-17/h2-4,6,17H,1,5,7-15H2
InChIKeyUUCBNVCENXCWNZ-UHFFFAOYSA-N
MW357.54 g/mol
LogP3.15
Rot. Bonds6

About N-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine

N-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine (PubChem CID 101420411) has the molecular formula C17H27NO3S2 and a molecular weight of 357.54 g/mol. Its IUPAC name is N-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine
PubChem CID101420411
Molecular FormulaC17H27NO3S2
Molecular Weight357.54 g/mol
Exact Mass357.14
IUPAC NameN-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine
SMILESC=CCN(Cc1ccco1)CC1CSCCOCCOCCS1
InChIInChI=1S/C17H27NO3S2/c1-2-5-18(13-16-4-3-6-21-16)14-17-15-22-11-9-19-7-8-20-10-12-23-17/h2-4,6,17H,1,5,7-15H2
InChIKeyUUCBNVCENXCWNZ-UHFFFAOYSA-N
XLogP3.15
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine?
The IUPAC name of N-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine (CID 101420411) is N-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for N-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for N-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine is C=CCN(Cc1ccco1)CC1CSCCOCCOCCS1.
What is the InChIKey of N-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine?
The InChIKey is UUCBNVCENXCWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S2/c1-2-5-18(13-16-4-3-6-21-16)14-17-15-22-11-9-19-7-8-20-10-12-23-17/h2-4,6,17H,1,5,7-15H2.
What are the key properties of N-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine?
N-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine has a molecular weight of 357.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxa-7,10-dithiacyclododec-8-ylmethyl)-N-(furan-2-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 101420411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).