(E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine

C30H60ClN5 — CID 89318030

IUPAC(E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine
SMILESC/C=C\[C@@H](CCC)[C@H](NCC/C=C(\N)NCCCCCCC)N(C)[C@H](CC)CCCC1(NCl)CCC1
InChIInChI=1S/C30H60ClN5/c1-6-10-11-12-13-24-33-28(32)20-15-25-34-29(26(17-7-2)18-8-3)36(5)27(9-4)19-14-21-30(35-31)22-16-23-30/h7,17,20,26-27,29,33-35H,6,8-16,18-19,21-25,32H2,1-5H3/b17-7-,28-20+/t26-,27+,29+/m0/s1
InChIKeyWUYMHYIMYAGEHI-SQFSBAPVSA-N
MW526.30 g/mol
LogP7.19
Rot. Bonds23

About (E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine

(E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine (PubChem CID 89318030) has the molecular formula C30H60ClN5 and a molecular weight of 526.30 g/mol. Its IUPAC name is (E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine.

Molecular Properties

Compound Name(E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine
PubChem CID89318030
Molecular FormulaC30H60ClN5
Molecular Weight526.30 g/mol
Exact Mass525.45
IUPAC Name(E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine
SMILESC/C=C\[C@@H](CCC)[C@H](NCC/C=C(\N)NCCCCCCC)N(C)[C@H](CC)CCCC1(NCl)CCC1
InChIInChI=1S/C30H60ClN5/c1-6-10-11-12-13-24-33-28(32)20-15-25-34-29(26(17-7-2)18-8-3)36(5)27(9-4)19-14-21-30(35-31)22-16-23-30/h7,17,20,26-27,29,33-35H,6,8-16,18-19,21-25,32H2,1-5H3/b17-7-,28-20+/t26-,27+,29+/m0/s1
InChIKeyWUYMHYIMYAGEHI-SQFSBAPVSA-N
XLogP7.19
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.30
LogP ≤ 57.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine?
The IUPAC name of (E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine (CID 89318030) is (E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine.
What is the SMILES notation for (E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine?
The canonical SMILES for (E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine is C/C=C\[C@@H](CCC)[C@H](NCC/C=C(\N)NCCCCCCC)N(C)[C@H](CC)CCCC1(NCl)CCC1.
What is the InChIKey of (E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine?
The InChIKey is WUYMHYIMYAGEHI-SQFSBAPVSA-N. The full InChI is InChI=1S/C30H60ClN5/c1-6-10-11-12-13-24-33-28(32)20-15-25-34-29(26(17-7-2)18-8-3)36(5)27(9-4)19-14-21-30(35-31)22-16-23-30/h7,17,20,26-27,29,33-35H,6,8-16,18-19,21-25,32H2,1-5H3/b17-7-,28-20+/t26-,27+,29+/m0/s1.
What are the key properties of (E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine?
(E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine has a molecular weight of 526.30 g/mol, XLogP of 7.19, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-N-[(Z,1R,2R)-1-[[(3R)-6-[1-(chloroamino)cyclobutyl]hexan-3-yl]-methylamino]-2-propylpent-3-enyl]-1-N'-heptylbut-1-ene-1,1,4-triamine is sourced from PubChem (CID 89318030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).